(3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid

C14H24N4O7S — CID 130294790

About (3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid (PubChem CID 130294790) has the molecular formula C14H24N4O7S and a molecular weight of 392.43 g/mol. Its IUPAC name is (3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid
• PubChem CID: 130294790
• Molecular Formula: C14H24N4O7S
• Molecular Weight: 392.43 g/mol
• Exact Mass: 392.14
• IUPAC Name: (3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid
• SMILES: CCCC(=O)NCC(N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C14H24N4O7S/c1-2-3-10(19)16-5-7(15)12(22)17-8(4-11(20)21)13(23)18-9(6-26)14(24)25/h7-9,26H,2-6,15H2,1H3,(H,16,19)(H,17,22)(H,18,23)(H,20,21)(H,24,25)/t7?,8-,9-/m0/s1
• InChIKey: ZADSEIALGSYVGJ-NPPUSCPJSA-N
• XLogP: -2.31
• TPSA: 187.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.43
LogP ≤ 5	-2.31
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 (3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid (CID 130294790) is (3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid is CCCC(=O)NCC(N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?

The InChIKey is ZADSEIALGSYVGJ-NPPUSCPJSA-N. The full InChI is InChI=1S/C14H24N4O7S/c1-2-3-10(19)16-5-7(15)12(22)17-8(4-11(20)21)13(23)18-9(6-26)14(24)25/h7-9,26H,2-6,15H2,1H3,(H,16,19)(H,17,22)(H,18,23)(H,20,21)(H,24,25)/t7?,8-,9-/m0/s1.

What are the key properties of (3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid has a molecular weight of 392.43 g/mol, XLogP of -2.31, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-amino-3-(butanoylamino)propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130294790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).