4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid

C21H28N4O10S — CID 18253791

About 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid

4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid (PubChem CID 18253791) has the molecular formula C21H28N4O10S and a molecular weight of 528.54 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
• PubChem CID: 18253791
• Molecular Formula: C21H28N4O10S
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.15
• IUPAC Name: 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
• SMILES: NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C21H28N4O10S/c22-12(8-17(29)30)18(31)24-14(7-10-1-3-11(26)4-2-10)20(33)23-13(5-6-16(27)28)19(32)25-15(9-36)21(34)35/h1-4,12-15,26,36H,5-9,22H2,(H,23,33)(H,24,31)(H,25,32)(H,27,28)(H,29,30)(H,34,35)
• InChIKey: BJPLHEZCBVCWIP-UHFFFAOYSA-N
• XLogP: -1.93
• TPSA: 245.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid (CID 18253791) is 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid is NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The InChIKey is BJPLHEZCBVCWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O10S/c22-12(8-17(29)30)18(31)24-14(7-10-1-3-11(26)4-2-10)20(33)23-13(5-6-16(27)28)19(32)25-15(9-36)21(34)35/h1-4,12-15,26,36H,5-9,22H2,(H,23,33)(H,24,31)(H,25,32)(H,27,28)(H,29,30)(H,34,35).

What are the key properties of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid has a molecular weight of 528.54 g/mol, XLogP of -1.93, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18253791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).