(3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid

C6H12N2O3S — CID 57115194

IUPAC(3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCCS
InChIInChI=1S/C6H12N2O3S/c7-4(3-5(9)10)6(11)8-1-2-12/h4,12H,1-3,7H2,(H,8,11)(H,9,10)/t4-/m0/s1
InChIKeyIWKCCJIBHIZGPG-BYPYZUCNSA-N
MW192.24 g/mol
LogP-1.17
Rot. Bonds5

About (3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid

(3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid (PubChem CID 57115194) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid
PubChem CID57115194
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name(3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCCS
InChIInChI=1S/C6H12N2O3S/c7-4(3-5(9)10)6(11)8-1-2-12/h4,12H,1-3,7H2,(H,8,11)(H,9,10)/t4-/m0/s1
InChIKeyIWKCCJIBHIZGPG-BYPYZUCNSA-N
XLogP-1.17
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid (CID 57115194) is (3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid is N[C@@H](CC(=O)O)C(=O)NCCS.
What is the InChIKey of (3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid?
The InChIKey is IWKCCJIBHIZGPG-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H12N2O3S/c7-4(3-5(9)10)6(11)8-1-2-12/h4,12H,1-3,7H2,(H,8,11)(H,9,10)/t4-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid?
(3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid has a molecular weight of 192.24 g/mol, XLogP of -1.17, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid is sourced from PubChem (CID 57115194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).