(3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid

C10H15N4O8P — CID 139942182

About (3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid

(3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid (PubChem CID 139942182) has the molecular formula C10H15N4O8P and a molecular weight of 350.22 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid
• PubChem CID: 139942182
• Molecular Formula: C10H15N4O8P
• Molecular Weight: 350.22 g/mol
• Exact Mass: 350.06
• IUPAC Name: (3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid
• SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)OP(=O)(O)O
• InChI: InChI=1S/C10H15N4O8P/c11-6(1-5-3-12-4-13-5)9(17)14-7(2-8(15)16)10(18)22-23(19,20)21/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H2,19,20,21)/t6-,7-/m0/s1
• InChIKey: LEUCLAMCPNFGAV-BQBZGAKWSA-N
• XLogP: -2.13
• TPSA: 204.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.22
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid (CID 139942182) is (3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid is N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)OP(=O)(O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid?

The InChIKey is LEUCLAMCPNFGAV-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H15N4O8P/c11-6(1-5-3-12-4-13-5)9(17)14-7(2-8(15)16)10(18)22-23(19,20)21/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H2,19,20,21)/t6-,7-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid?

(3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid has a molecular weight of 350.22 g/mol, XLogP of -2.13, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid is sourced from PubChem (CID 139942182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).