(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

C11H19N3O7S — CID 145454886

About (2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (PubChem CID 145454886) has the molecular formula C11H19N3O7S and a molecular weight of 337.35 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
• PubChem CID: 145454886
• Molecular Formula: C11H19N3O7S
• Molecular Weight: 337.35 g/mol
• Exact Mass: 337.09
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C11H19N3O7S/c1-4(15)8(14-9(18)5(12)3-22)10(19)13-6(11(20)21)2-7(16)17/h4-6,8,15,22H,2-3,12H2,1H3,(H,13,19)(H,14,18)(H,16,17)(H,20,21)/t4-,5+,6+,8+/m1/s1
• InChIKey: ZLFRUAFDAIFNHN-LKXGYXEUSA-N
• XLogP: -2.85
• TPSA: 179.05 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	337.35
LogP ≤ 5	-2.85
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 (2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (CID 145454886) is (2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

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

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

What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?

The InChIKey is ZLFRUAFDAIFNHN-LKXGYXEUSA-N. The full InChI is InChI=1S/C11H19N3O7S/c1-4(15)8(14-9(18)5(12)3-22)10(19)13-6(11(20)21)2-7(16)17/h4-6,8,15,22H,2-3,12H2,1H3,(H,13,19)(H,14,18)(H,16,17)(H,20,21)/t4-,5+,6+,8+/m1/s1.

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

(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid has a molecular weight of 337.35 g/mol, XLogP of -2.85, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 145454886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).