2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

C24H30N4O7S — CID 19955267

About 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19955267) has the molecular formula C24H30N4O7S and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19955267
• Molecular Formula: C24H30N4O7S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.18
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C24H30N4O7S/c25-17(10-15-6-8-16(30)9-7-15)21(31)26-18(11-14-4-2-1-3-5-14)22(32)28-20(13-36)23(33)27-19(12-29)24(34)35/h1-9,17-20,29-30,36H,10-13,25H2,(H,26,31)(H,27,33)(H,28,32)(H,34,35)
• InChIKey: YPUOSDDTTNDKAD-UHFFFAOYSA-N
• XLogP: -1.03
• TPSA: 191.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (CID 19955267) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is YPUOSDDTTNDKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O7S/c25-17(10-15-6-8-16(30)9-7-15)21(31)26-18(11-14-4-2-1-3-5-14)22(32)28-20(13-36)23(33)27-19(12-29)24(34)35/h1-9,17-20,29-30,36H,10-13,25H2,(H,26,31)(H,27,33)(H,28,32)(H,34,35).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 518.59 g/mol, XLogP of -1.03, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19955267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).