3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid

C6H10N2O5S — CID 139245360

IUPAC3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid
SMILESCC(=O)NC(C(N)=O)C(O)(S)C(=O)O
InChIInChI=1S/C6H10N2O5S/c1-2(9)8-3(4(7)10)6(13,14)5(11)12/h3,13-14H,1H3,(H2,7,10)(H,8,9)(H,11,12)
InChIKeyBGOULWQVIZMEOQ-UHFFFAOYSA-N
MW222.22 g/mol
LogP-2.32
Rot. Bonds4

About 3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid

3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid (PubChem CID 139245360) has the molecular formula C6H10N2O5S and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid
PubChem CID139245360
Molecular FormulaC6H10N2O5S
Molecular Weight222.22 g/mol
Exact Mass222.03
IUPAC Name3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid
SMILESCC(=O)NC(C(N)=O)C(O)(S)C(=O)O
InChIInChI=1S/C6H10N2O5S/c1-2(9)8-3(4(7)10)6(13,14)5(11)12/h3,13-14H,1H3,(H2,7,10)(H,8,9)(H,11,12)
InChIKeyBGOULWQVIZMEOQ-UHFFFAOYSA-N
XLogP-2.32
TPSA129.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid
CID 139245361
2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid
CID 24757998
nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate
CID 88922467
cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate
CID 166106148
2-acetamido-2-methoxyacetamide
CID 149161811
(3R)-3-acetamido-4-oxopentanamide
CID 58664367
methyl (2R)-2-acetamidopropanoate
CID 6951031
CID 139245396
CID 139245396
4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid
CID 139245341
methyl N-[(2R)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88576811
(2S)-2-(carbamoylamino)-3,3-dimethylbutanamide
CID 130628762
(2R)-2-acetamido-3-methylbutanamide
CID 40561650

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid?
The IUPAC name of 3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid (CID 139245360) is 3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid.
What is the SMILES notation for 3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid?
The canonical SMILES for 3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid is CC(=O)NC(C(N)=O)C(O)(S)C(=O)O.
What is the InChIKey of 3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid?
The InChIKey is BGOULWQVIZMEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O5S/c1-2(9)8-3(4(7)10)6(13,14)5(11)12/h3,13-14H,1H3,(H2,7,10)(H,8,9)(H,11,12).
What are the key properties of 3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid?
3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid has a molecular weight of 222.22 g/mol, XLogP of -2.32, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid is sourced from PubChem (CID 139245360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).