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

C7H13NO4S — CID 107822300

IUPAC(2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid
SMILESCSCC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-13-4-6(10)8-5(2-3-9)7(11)12/h5,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKeyIYQOAIFMECSXKG-YFKPBYRVSA-N
MW207.25 g/mol
LogP-0.70
Rot. Bonds6

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

(2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid (PubChem CID 107822300) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid
PubChem CID107822300
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name(2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid
SMILESCSCC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-13-4-6(10)8-5(2-3-9)7(11)12/h5,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKeyIYQOAIFMECSXKG-YFKPBYRVSA-N
XLogP-0.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 107823395
(2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
CID 107821912
2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 43387357
N-(4-hydroxybutan-2-yl)-2-methylsulfanylacetamide
CID 115283404
(2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid
CID 54118201
(2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid
CID 91260947
2-[(2-aminoacetyl)amino]-4-hydroxybutanoic acid
CID 61244410
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162
(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822367
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107824859

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid (CID 107822300) is (2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid is CSCC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid?
The InChIKey is IYQOAIFMECSXKG-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-13-4-6(10)8-5(2-3-9)7(11)12/h5,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid has a molecular weight of 207.25 g/mol, XLogP of -0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 107822300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).