(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid

C13H21N3O7S — CID 54311045

About (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 54311045) has the molecular formula C13H21N3O7S and a molecular weight of 363.39 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 54311045
• Molecular Formula: C13H21N3O7S
• Molecular Weight: 363.39 g/mol
• Exact Mass: 363.11
• IUPAC Name: (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CC(=O)O
• InChI: InChI=1S/C13H21N3O7S/c1-24-3-2-8(14)12(22)16-9(5-11(20)21)13(23)15-7(6-17)4-10(18)19/h6-9H,2-5,14H2,1H3,(H,15,23)(H,16,22)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
• InChIKey: QHSZAUMITIVCPX-CIUDSAMLSA-N
• XLogP: -1.82
• TPSA: 175.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.39
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 54311045) is (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CC(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is QHSZAUMITIVCPX-CIUDSAMLSA-N. The full InChI is InChI=1S/C13H21N3O7S/c1-24-3-2-8(14)12(22)16-9(5-11(20)21)13(23)15-7(6-17)4-10(18)19/h6-9H,2-5,14H2,1H3,(H,15,23)(H,16,22)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 363.39 g/mol, XLogP of -1.82, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54311045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).