(2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

C13H24N4O5S — CID 145454773

About (2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 145454773) has the molecular formula C13H24N4O5S and a molecular weight of 348.43 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 145454773
• Molecular Formula: C13H24N4O5S
• Molecular Weight: 348.43 g/mol
• Exact Mass: 348.15
• IUPAC Name: (2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C13H24N4O5S/c1-3-6(2)10(17-11(19)7(14)5-23)12(20)16-8(13(21)22)4-9(15)18/h6-8,10,23H,3-5,14H2,1-2H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t6-,7-,8-,10-/m0/s1
• InChIKey: LKUCSUGWHYVYLP-GHCJXIJMSA-N
• XLogP: -1.78
• TPSA: 164.61 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	348.43
LogP ≤ 5	-1.78
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 (2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (CID 145454773) is (2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is LKUCSUGWHYVYLP-GHCJXIJMSA-N. The full InChI is InChI=1S/C13H24N4O5S/c1-3-6(2)10(17-11(19)7(14)5-23)12(20)16-8(13(21)22)4-9(15)18/h6-8,10,23H,3-5,14H2,1-2H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t6-,7-,8-,10-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 348.43 g/mol, XLogP of -1.78, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145454773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).