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

C9H17NO4S — CID 107821912

IUPAC(2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
SMILESCC(C)SCC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(2)15-5-8(12)10-7(3-4-11)9(13)14/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t7-/m0/s1
InChIKeyIVOHOIXUTOBWNB-ZETCQYMHSA-N
MW235.30 g/mol
LogP0.08
Rot. Bonds7

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

(2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid (PubChem CID 107821912) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
PubChem CID107821912
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name(2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
SMILESCC(C)SCC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(2)15-5-8(12)10-7(3-4-11)9(13)14/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t7-/m0/s1
InChIKeyIVOHOIXUTOBWNB-ZETCQYMHSA-N
XLogP0.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid
CID 43469805
(2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 107822300
(2R)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 107823395
(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
3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
CID 43467677
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
(2R)-2-[[2-(butan-2-ylamino)acetyl]amino]-4-hydroxybutanoic acid
CID 107825058
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid (CID 107821912) is (2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid is CC(C)SCC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid?
The InChIKey is IVOHOIXUTOBWNB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-6(2)15-5-8(12)10-7(3-4-11)9(13)14/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.08, 7 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-propan-2-ylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 107821912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).