Name: TERT-BUTYL (3S)-3-AMINO-3-PHENYLPROPANOATE
SKU: 120686-18-2

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Basic Information

Molecular Structure:
CAS No.:	120686-18-2
Name:	TERT-BUTYL (3S)-3-AMINO-3-PHENYLPROPANOATE
Article Data:	15

Formula:	C₁₃H₁₉NO₂
Molecular Weight:	221.299
Synonyms:	Benzenepropanoicacid, b-amino-, 1,1-dimethylethyl ester,(S)-;tert-Butyl (3S)-3-amino-3-phenylpropanoate;
Density:	1.04 g/cm³
Boiling Point:	318.7 °C at 760 mmHg
Flash Point:	170.6 °C
Appearance:	clear colorless to light brown
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39-45
Transport Information:	UN 2735
PSA:	52.32000
LogP:	3.11850

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Specification

The Benzenepropanoic acid, b-amino-, 1,1-dimethylethyl ester,(bS)- is the organic compound with the formula C₁₃H₁₉NO₂. It belongs to the product category of Benzene Series. With the CAS registry number 120686-18-2, its IUPAC name is [(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]azanium.

Physical properties of Benzenepropanoic acid, b-amino-, 1,1-dimethylethyl ester,(bS)-: (1)XLogP3: 2.2; (2)H-Bond Donor: 1; (3)H-Bond Acceptor: 2; (4)Rotatable Bond Count: 5; (5)Exact Mass: 222.149404; (6)MonoIsotopic Mass: 222.149404; (7)Topological Polar Surface Area: 53.9; (8)Heavy Atom Count: 16; (9)Formal Charge: 1; (10)Complexity: 227; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 1; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1.

When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact and may cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)CC(C1=CC=CC=C1)[NH3+]
(2)Isomeric SMILES: CC(C)(C)OC(=O)C[C@@H](C1=CC=CC=C1)[NH3+]
(3)InChI: InChI=1S/C13H19NO2/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3/p+1/t11-/m0/s1
(4)InChIKey: TYYCBAISLMKLMT-NSHDSACASA-O