(3S)-4-cyano-3-hydroxy-4-methylpentanoic acid

C7H11NO3 — CID 101418719

IUPAC(3S)-4-cyano-3-hydroxy-4-methylpentanoic acid
SMILESCC(C)(C#N)[C@@H](O)CC(=O)O
InChIInChI=1S/C7H11NO3/c1-7(2,4-8)5(9)3-6(10)11/h5,9H,3H2,1-2H3,(H,10,11)/t5-/m0/s1
InChIKeyOVJOEASUMUOPSJ-YFKPBYRVSA-N
MW157.17 g/mol
LogP0.37
Rot. Bonds3

About (3S)-4-cyano-3-hydroxy-4-methylpentanoic acid

(3S)-4-cyano-3-hydroxy-4-methylpentanoic acid (PubChem CID 101418719) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (3S)-4-cyano-3-hydroxy-4-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-4-cyano-3-hydroxy-4-methylpentanoic acid
PubChem CID101418719
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(3S)-4-cyano-3-hydroxy-4-methylpentanoic acid
SMILESCC(C)(C#N)[C@@H](O)CC(=O)O
InChIInChI=1S/C7H11NO3/c1-7(2,4-8)5(9)3-6(10)11/h5,9H,3H2,1-2H3,(H,10,11)/t5-/m0/s1
InChIKeyOVJOEASUMUOPSJ-YFKPBYRVSA-N
XLogP0.37
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-cyano-3-hydroxy-4-methylpentanoate
CID 22723506
4-chloro-3-hydroxy-2,2-dimethylbutanenitrile
CID 142227153
(3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile
CID 166777724
carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid
CID 160955856
3-hydroxy-2,2-dimethylnonanenitrile
CID 15156105
(3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium
CID 91314202
(3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile
CID 23567931
(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid
CID 138487550
3,3-dicyanopropanoic acid
CID 22288491
4,4,5,5,5-pentafluoro-3-hydroxypentanoic acid
CID 118209497
5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile
CID 142227156
3-hydroxypentanoic acid;propa-1,2-diene
CID 174838105

Frequently Asked Questions

What is the IUPAC name of (3S)-4-cyano-3-hydroxy-4-methylpentanoic acid?
The IUPAC name of (3S)-4-cyano-3-hydroxy-4-methylpentanoic acid (CID 101418719) is (3S)-4-cyano-3-hydroxy-4-methylpentanoic acid.
What is the SMILES notation for (3S)-4-cyano-3-hydroxy-4-methylpentanoic acid?
The canonical SMILES for (3S)-4-cyano-3-hydroxy-4-methylpentanoic acid is CC(C)(C#N)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S)-4-cyano-3-hydroxy-4-methylpentanoic acid?
The InChIKey is OVJOEASUMUOPSJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO3/c1-7(2,4-8)5(9)3-6(10)11/h5,9H,3H2,1-2H3,(H,10,11)/t5-/m0/s1.
What are the key properties of (3S)-4-cyano-3-hydroxy-4-methylpentanoic acid?
(3S)-4-cyano-3-hydroxy-4-methylpentanoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-cyano-3-hydroxy-4-methylpentanoic acid is sourced from PubChem (CID 101418719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).