2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

C16H29N5O6S — CID 18258514

About 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 18258514) has the molecular formula C16H29N5O6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 18258514
• Molecular Formula: C16H29N5O6S
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.18
• IUPAC Name: 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CS)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C16H29N5O6S/c1-7(2)4-10(20-13(23)9(17)6-28)15(25)21-11(5-12(18)22)14(24)19-8(3)16(26)27/h7-11,28H,4-6,17H2,1-3H3,(H2,18,22)(H,19,24)(H,20,23)(H,21,25)(H,26,27)
• InChIKey: JIWIMNICKPTYMG-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-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (CID 18258514) is 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

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

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

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

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

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

2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic 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-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 18258514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).