2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid

C16H29N5O6S — CID 18233558

About 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18233558) has the molecular formula C16H29N5O6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18233558
• Molecular Formula: C16H29N5O6S
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.18
• IUPAC Name: 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(C)N)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C16H29N5O6S/c1-4-7(2)12(15(25)20-10(6-28)16(26)27)21-14(24)9(5-11(18)22)19-13(23)8(3)17/h7-10,12,28H,4-6,17H2,1-3H3,(H2,18,22)(H,19,23)(H,20,25)(H,21,24)(H,26,27)
• InChIKey: LNXRHVHAPXRAEQ-UHFFFAOYSA-N
• XLogP: -2.28
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	-2.28
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-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 18233558) is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(C)N)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is LNXRHVHAPXRAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O6S/c1-4-7(2)12(15(25)20-10(6-28)16(26)27)21-14(24)9(5-11(18)22)19-13(23)8(3)17/h7-10,12,28H,4-6,17H2,1-3H3,(H2,18,22)(H,19,23)(H,20,25)(H,21,24)(H,26,27).

What are the key properties of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 419.50 g/mol, XLogP of -2.28, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18233558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).