(2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid

C27H30Cl3N3O6 — CID 160968473

IUPAC(2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(Cl)cc1)C(=O)O.N[C@@H](Cc1cccc(Cl)c1)C(=O)O.N[C@@H](Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/3C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;10-7-3-1-2-6(4-7)5-8(11)9(12)13;10-7-4-2-1-3-6(7)5-8(11)9(12)13/h3*1-4,8H,5,11H2,(H,12,13)/t3*8-/m000/s1
InChIKeySXXZWNGROUKOAX-BVYSQLATSA-N
MW598.91 g/mol
LogP3.88
Rot. Bonds9

About (2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid

(2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid (PubChem CID 160968473) has the molecular formula C27H30Cl3N3O6 and a molecular weight of 598.91 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
PubChem CID160968473
Molecular FormulaC27H30Cl3N3O6
Molecular Weight598.91 g/mol
Exact Mass597.12
IUPAC Name(2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(Cl)cc1)C(=O)O.N[C@@H](Cc1cccc(Cl)c1)C(=O)O.N[C@@H](Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/3C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;10-7-3-1-2-6(4-7)5-8(11)9(12)13;10-7-4-2-1-3-6(7)5-8(11)9(12)13/h3*1-4,8H,5,11H2,(H,12,13)/t3*8-/m000/s1
InChIKeySXXZWNGROUKOAX-BVYSQLATSA-N
XLogP3.88
TPSA189.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 53.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid (CID 160968473) is (2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid is N[C@@H](Cc1ccc(Cl)cc1)C(=O)O.N[C@@H](Cc1cccc(Cl)c1)C(=O)O.N[C@@H](Cc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid?
The InChIKey is SXXZWNGROUKOAX-BVYSQLATSA-N. The full InChI is InChI=1S/3C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;10-7-3-1-2-6(4-7)5-8(11)9(12)13;10-7-4-2-1-3-6(7)5-8(11)9(12)13/h3*1-4,8H,5,11H2,(H,12,13)/t3*8-/m000/s1.
What are the key properties of (2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid?
(2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid has a molecular weight of 598.91 g/mol, XLogP of 3.88, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 160968473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).