(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid

C30H33ClN4O6S — CID 175713901

About (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 175713901) has the molecular formula C30H33ClN4O6S and a molecular weight of 613.14 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 175713901
• Molecular Formula: C30H33ClN4O6S
• Molecular Weight: 613.14 g/mol
• Exact Mass: 612.18
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
• SMILES: N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C30H33ClN4O6S/c31-21-10-6-19(7-11-21)14-23(32)27(37)35-26(17-42)29(39)33-24(15-20-8-12-22(36)13-9-20)28(38)34-25(30(40)41)16-18-4-2-1-3-5-18/h1-13,23-26,36,42H,14-17,32H2,(H,33,39)(H,34,38)(H,35,37)(H,40,41)/t23-,24-,25+,26+/m0/s1
• InChIKey: FNAVHRXEGODUCH-QEGGNFSNSA-N
• XLogP: 1.87
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.14
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid (CID 175713901) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid is N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is FNAVHRXEGODUCH-QEGGNFSNSA-N. The full InChI is InChI=1S/C30H33ClN4O6S/c31-21-10-6-19(7-11-21)14-23(32)27(37)35-26(17-42)29(39)33-24(15-20-8-12-22(36)13-9-20)28(38)34-25(30(40)41)16-18-4-2-1-3-5-18/h1-13,23-26,36,42H,14-17,32H2,(H,33,39)(H,34,38)(H,35,37)(H,40,41)/t23-,24-,25+,26+/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 613.14 g/mol, XLogP of 1.87, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175713901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).