2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid

C15H23N7O6S — CID 18257722

About 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid

2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 18257722) has the molecular formula C15H23N7O6S and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
• PubChem CID: 18257722
• Molecular Formula: C15H23N7O6S
• Molecular Weight: 429.46 g/mol
• Exact Mass: 429.14
• IUPAC Name: 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
• SMILES: NC(=O)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CS)C(=O)NCC(=O)O
• InChI: InChI=1S/C15H23N7O6S/c16-8(5-29)13(26)21-9(1-7-3-18-6-20-7)15(28)22-10(2-11(17)23)14(27)19-4-12(24)25/h3,6,8-10,29H,1-2,4-5,16H2,(H2,17,23)(H,18,20)(H,19,27)(H,21,26)(H,22,28)(H,24,25)
• InChIKey: LHQXBNHUJZQCFY-UHFFFAOYSA-N
• XLogP: -3.74
• TPSA: 222.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.46
LogP ≤ 5	-3.74
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-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 18257722) is 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid is NC(=O)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CS)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The InChIKey is LHQXBNHUJZQCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O6S/c16-8(5-29)13(26)21-9(1-7-3-18-6-20-7)15(28)22-10(2-11(17)23)14(27)19-4-12(24)25/h3,6,8-10,29H,1-2,4-5,16H2,(H2,17,23)(H,18,20)(H,19,27)(H,21,26)(H,22,28)(H,24,25).

What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 429.46 g/mol, XLogP of -3.74, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 18257722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).