(2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid

C11H20N2O7S4 — CID 161255166

About (2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid

(2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid (PubChem CID 161255166) has the molecular formula C11H20N2O7S4 and a molecular weight of 420.56 g/mol. Its IUPAC name is (2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid
• PubChem CID: 161255166
• Molecular Formula: C11H20N2O7S4
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.02
• IUPAC Name: (2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid
• SMILES: NC(CN[C@@H](CS)C(=O)O)C(=O)CS.O=C(O)C(S)C(S)C(=O)O
• InChI: InChI=1S/C7H14N2O3S2.C4H6O4S2/c8-4(6(10)3-14)1-9-5(2-13)7(11)12;5-3(6)1(9)2(10)4(7)8/h4-5,9,13-14H,1-3,8H2,(H,11,12);1-2,9-10H,(H,5,6)(H,7,8)/t4?,5-;/m0./s1
• InChIKey: VBUULEZJSKCPNA-YKXIHYLHSA-N
• XLogP: -1.46
• TPSA: 167.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid?

The IUPAC name of (2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid (CID 161255166) is (2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid.

What is the SMILES notation for (2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid?

The canonical SMILES for (2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid is NC(CN[C@@H](CS)C(=O)O)C(=O)CS.O=C(O)C(S)C(S)C(=O)O.

What is the InChIKey of (2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid?

The InChIKey is VBUULEZJSKCPNA-YKXIHYLHSA-N. The full InChI is InChI=1S/C7H14N2O3S2.C4H6O4S2/c8-4(6(10)3-14)1-9-5(2-13)7(11)12;5-3(6)1(9)2(10)4(7)8/h4-5,9,13-14H,1-3,8H2,(H,11,12);1-2,9-10H,(H,5,6)(H,7,8)/t4?,5-;/m0./s1.

What are the key properties of (2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid?

(2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid has a molecular weight of 420.56 g/mol, XLogP of -1.46, 10 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid is sourced from PubChem (CID 161255166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).