(2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid

C6H11NO4S — CID 91260947

IUPAC(2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid
SMILESO=C(CS)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C6H11NO4S/c8-2-1-4(6(10)11)7-5(9)3-12/h4,8,12H,1-3H2,(H,7,9)(H,10,11)/t4-/m0/s1
InChIKeyAAGZMJTUCKTQMB-BYPYZUCNSA-N
MW193.22 g/mol
LogP-1.13
Rot. Bonds5

About (2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid

(2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid (PubChem CID 91260947) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid
PubChem CID91260947
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name(2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid
SMILESO=C(CS)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C6H11NO4S/c8-2-1-4(6(10)11)7-5(9)3-12/h4,8,12H,1-3H2,(H,7,9)(H,10,11)/t4-/m0/s1
InChIKeyAAGZMJTUCKTQMB-BYPYZUCNSA-N
XLogP-1.13
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminoacetyl)amino]-4-hydroxybutanoic acid
CID 61244410
(2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid
CID 54118201
(2R)-4-hydroxy-2-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 107822678
(2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 107822300
(2R)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 107823395
(2R)-4-hydroxy-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 107823042
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162
2-[(1-carboxy-3-hydroxypropyl)amino]-4-hydroxybutanoic acid
CID 155788210
(2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
CID 107821912
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid (CID 91260947) is (2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid is O=C(CS)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid?
The InChIKey is AAGZMJTUCKTQMB-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H11NO4S/c8-2-1-4(6(10)11)7-5(9)3-12/h4,8,12H,1-3H2,(H,7,9)(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid has a molecular weight of 193.22 g/mol, XLogP of -1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 91260947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).