(2R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid

C11H20N4O6S — CID 145454261

About (2R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 145454261) has the molecular formula C11H20N4O6S and a molecular weight of 336.37 g/mol. Its IUPAC name is (2R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 145454261
• Molecular Formula: C11H20N4O6S
• Molecular Weight: 336.37 g/mol
• Exact Mass: 336.11
• IUPAC Name: (2R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C11H20N4O6S/c1-4(16)8(10(19)14-6(3-22)11(20)21)15-9(18)5(12)2-7(13)17/h4-6,8,16,22H,2-3,12H2,1H3,(H2,13,17)(H,14,19)(H,15,18)(H,20,21)/t4-,5+,6+,8+/m1/s1
• InChIKey: GOPFMQJUQDLUFW-LKXGYXEUSA-N
• XLogP: -3.45
• TPSA: 184.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	336.37
LogP ≤ 5	-3.45
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 (2R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid (CID 145454261) is (2R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

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

What is the InChIKey of (2R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is GOPFMQJUQDLUFW-LKXGYXEUSA-N. The full InChI is InChI=1S/C11H20N4O6S/c1-4(16)8(10(19)14-6(3-22)11(20)21)15-9(18)5(12)2-7(13)17/h4-6,8,16,22H,2-3,12H2,1H3,(H2,13,17)(H,14,19)(H,15,18)(H,20,21)/t4-,5+,6+,8+/m1/s1.

What are the key properties of (2R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 336.37 g/mol, XLogP of -3.45, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 145454261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).