2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid

C21H30N4O8S — CID 18750372

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (PubChem CID 18750372) has the molecular formula C21H30N4O8S and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• PubChem CID: 18750372
• Molecular Formula: C21H30N4O8S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.18
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• SMILES: CC(O)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H30N4O8S/c1-11(26)17(22)20(31)24-14(9-12-5-3-2-4-6-12)18(29)25-15(10-34)19(30)23-13(21(32)33)7-8-16(27)28/h2-6,11,13-15,17,26,34H,7-10,22H2,1H3,(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33)
• InChIKey: VALNCZXGJNTUNB-UHFFFAOYSA-N
• XLogP: -1.73
• TPSA: 208.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	-1.73
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-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (CID 18750372) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid is CC(O)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The InChIKey is VALNCZXGJNTUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O8S/c1-11(26)17(22)20(31)24-14(9-12-5-3-2-4-6-12)18(29)25-15(10-34)19(30)23-13(21(32)33)7-8-16(27)28/h2-6,11,13-15,17,26,34H,7-10,22H2,1H3,(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33).

What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid has a molecular weight of 498.56 g/mol, XLogP of -1.73, 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-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18750372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).