2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C25H31N5O7S — CID 22657363

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 22657363) has the molecular formula C25H31N5O7S and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 22657363
• Molecular Formula: C25H31N5O7S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.19
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C25H31N5O7S/c26-17(12-21(27)32)22(33)28-18(10-14-4-2-1-3-5-14)23(34)30-20(13-38)24(35)29-19(25(36)37)11-15-6-8-16(31)9-7-15/h1-9,17-20,31,38H,10-13,26H2,(H2,27,32)(H,28,33)(H,29,35)(H,30,34)(H,36,37)
• InChIKey: SETKPFWCXRPADA-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	-1.15
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-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 22657363) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is SETKPFWCXRPADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O7S/c26-17(12-21(27)32)22(33)28-18(10-14-4-2-1-3-5-14)23(34)30-20(13-38)24(35)29-19(25(36)37)11-15-6-8-16(31)9-7-15/h1-9,17-20,31,38H,10-13,26H2,(H2,27,32)(H,28,33)(H,29,35)(H,30,34)(H,36,37).

What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 545.62 g/mol, XLogP of -1.15, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 22657363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).