2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid

C17H31N5O6S — CID 18478375

About 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid

2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 18478375) has the molecular formula C17H31N5O6S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid
• PubChem CID: 18478375
• Molecular Formula: C17H31N5O6S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.20
• IUPAC Name: 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(C)NC(=O)C(CS)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C17H31N5O6S/c1-8(2)6-11(17(27)28)21-14(24)9(3)20-16(26)12(7-29)22-15(25)10(18)4-5-13(19)23/h8-12,29H,4-7,18H2,1-3H3,(H2,19,23)(H,20,26)(H,21,24)(H,22,25)(H,27,28)
• InChIKey: NBKOJQTZXXKVJH-UHFFFAOYSA-N
• XLogP: -1.89
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid?

The IUPAC name of 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid (CID 18478375) is 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid?

The canonical SMILES for 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(C)NC(=O)C(CS)NC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid?

The InChIKey is NBKOJQTZXXKVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O6S/c1-8(2)6-11(17(27)28)21-14(24)9(3)20-16(26)12(7-29)22-15(25)10(18)4-5-13(19)23/h8-12,29H,4-7,18H2,1-3H3,(H2,19,23)(H,20,26)(H,21,24)(H,22,25)(H,27,28).

What are the key properties of 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid?

2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid has a molecular weight of 433.53 g/mol, XLogP of -1.89, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 18478375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).