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

C7H13NO4S — CID 107831703

IUPAC2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid
SMILESCSCC(=O)NCCC(O)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-13-4-6(10)8-3-2-5(9)7(11)12/h5,9H,2-4H2,1H3,(H,8,10)(H,11,12)
InChIKeyMJVNGNXUPPKYOK-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.70
Rot. Bonds6

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

2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid (PubChem CID 107831703) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid
PubChem CID107831703
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid
SMILESCSCC(=O)NCCC(O)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-13-4-6(10)8-3-2-5(9)7(11)12/h5,9H,2-4H2,1H3,(H,8,10)(H,11,12)
InChIKeyMJVNGNXUPPKYOK-UHFFFAOYSA-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

(2S)-4-[[2-(ethylamino)acetyl]amino]-2-hydroxybutanoic acid
CID 107836525
4-(4-aminopentanoylamino)-2-hydroxybutanoic acid
CID 107836031
(2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 107836313
2-hydroxy-4-(3-methylpentanoylamino)butanoic acid
CID 107832068
4-[[(2S)-2-aminopropanoyl]amino]-2-hydroxybutanoic acid
CID 107836163
(2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107833982
2-hydroxy-4-(4-methoxypentanoylamino)butanoic acid
CID 107832505
4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189
(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid
CID 107834276
4-(2-ethylbutanoylamino)-2-hydroxybutanoic acid
CID 107832641
(2S)-4-[[2-(butan-2-ylamino)acetyl]amino]-2-hydroxybutanoic acid
CID 107836312
(2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid
CID 107834893

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid (CID 107831703) is 2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid is CSCC(=O)NCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid?
The InChIKey is MJVNGNXUPPKYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-13-4-6(10)8-3-2-5(9)7(11)12/h5,9H,2-4H2,1H3,(H,8,10)(H,11,12).
What are the key properties of 2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid?
2-hydroxy-4-[(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 2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 107831703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).