2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid

C16H29N5O6S2 — CID 22700813

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

2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22700813) has the molecular formula C16H29N5O6S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22700813
• Molecular Formula: C16H29N5O6S2
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.16
• IUPAC Name: 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CSCCC(NC(=O)C(C)NC(=O)C(N)CCC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C16H29N5O6S2/c1-8(19-14(24)9(17)3-4-12(18)22)13(23)20-10(5-6-29-2)15(25)21-11(7-28)16(26)27/h8-11,28H,3-7,17H2,1-2H3,(H2,18,22)(H,19,24)(H,20,23)(H,21,25)(H,26,27)
• InChIKey: JTBIAJMLNFKUAE-UHFFFAOYSA-N
• XLogP: -2.18
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	7
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-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 22700813) is 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is JTBIAJMLNFKUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O6S2/c1-8(19-14(24)9(17)3-4-12(18)22)13(23)20-10(5-6-29-2)15(25)21-11(7-28)16(26)27/h8-11,28H,3-7,17H2,1-2H3,(H2,18,22)(H,19,24)(H,20,23)(H,21,25)(H,26,27).

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

2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 451.57 g/mol, XLogP of -2.18, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22700813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).