(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C13H23N3O6S — CID 145454462

About (3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 145454462) has the molecular formula C13H23N3O6S and a molecular weight of 349.41 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 145454462
• Molecular Formula: C13H23N3O6S
• Molecular Weight: 349.41 g/mol
• Exact Mass: 349.13
• IUPAC Name: (3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C13H23N3O6S/c1-3-6(2)10(12(20)15-8(5-23)13(21)22)16-11(19)7(14)4-9(17)18/h6-8,10,23H,3-5,14H2,1-2H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22)/t6-,7-,8-,10-/m0/s1
• InChIKey: LBFYTUPYYZENIR-GHCJXIJMSA-N
• XLogP: -1.18
• TPSA: 158.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.41
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 145454462) is (3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is LBFYTUPYYZENIR-GHCJXIJMSA-N. The full InChI is InChI=1S/C13H23N3O6S/c1-3-6(2)10(12(20)15-8(5-23)13(21)22)16-11(19)7(14)4-9(17)18/h6-8,10,23H,3-5,14H2,1-2H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22)/t6-,7-,8-,10-/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 349.41 g/mol, XLogP of -1.18, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145454462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).