(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

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 CID: 160968473
• Molecular Formula: C27H30Cl3N3O6
• Molecular Weight: 598.91 g/mol
• Exact Mass: 597.12
• 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
• SMILES: 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
• InChI: 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
• InChIKey: SXXZWNGROUKOAX-BVYSQLATSA-N
• XLogP: 3.88
• TPSA: 189.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.91
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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).