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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Schembl1221172, N-(1-ethoxycarbonyl-3-phenylpropyl)-l-alanine, N-(1-(ethoxycarbonyl)-3-phenylpropyl)-l-alanine, (s)-n-(1-(ethoxycarbonyl)-3-phenylpropyl)-l-alanine

Molecular Formula

C₁₅H₂₁NO₄

Molecular Weight

279.33 g/mol

InChI Key

CEIWXEQZZZHLDM-AMGKYWFPSA-N

1 2D Structure

Surecn1221172

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid

2.1.2 InChI

InChI=1S/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13?/m0/s1

2.1.3 InChI Key

CEIWXEQZZZHLDM-AMGKYWFPSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)O

2.1.5 Isomeric SMILES

CCOC(=O)C(CCC1=CC=CC=C1)N[C@@H](C)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl1221172

2. N-(1-ethoxycarbonyl-3-phenylpropyl)-l-alanine

3. N-(1-(ethoxycarbonyl)-3-phenylpropyl)-l-alanine

4. (s)-n-(1-(ethoxycarbonyl)-3-phenylpropyl)-l-alanine

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₁NO₄
Molecular Weight	279.33 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	279.14705815 g/mol
Monoisotopic Mass	279.14705815 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	313
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1