(2S)-2-acetyloxy-3-cyanopropanoic acid

C6H7NO4 — CID 148549331

IUPAC(2S)-2-acetyloxy-3-cyanopropanoic acid
SMILESCC(=O)O[C@@H](CC#N)C(=O)O
InChIInChI=1S/C6H7NO4/c1-4(8)11-5(2-3-7)6(9)10/h5H,2H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyXPADQDQIAYVJHG-YFKPBYRVSA-N
MW157.12 g/mol
LogP-0.08
Rot. Bonds3

About (2S)-2-acetyloxy-3-cyanopropanoic acid

(2S)-2-acetyloxy-3-cyanopropanoic acid (PubChem CID 148549331) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is (2S)-2-acetyloxy-3-cyanopropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetyloxy-3-cyanopropanoic acid
PubChem CID148549331
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Name(2S)-2-acetyloxy-3-cyanopropanoic acid
SMILESCC(=O)O[C@@H](CC#N)C(=O)O
InChIInChI=1S/C6H7NO4/c1-4(8)11-5(2-3-7)6(9)10/h5H,2H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyXPADQDQIAYVJHG-YFKPBYRVSA-N
XLogP-0.08
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655200
2-acetyloxybutanoic acid
CID 13327294
(2R)-2-acetyloxy-4-methylpentanoic acid
CID 71346795
2-acetyloxybutanedioic acid;ethane
CID 90962940
2-acetyloxy-5-bromohexanoic acid
CID 88794592
[(2R)-1-amino-3-cyanopropan-2-yl] acetate
CID 130737264
[(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile
CID 158298430
(2R)-2-acetyloxypentanedioic acid
CID 150835341
methyl 3-acetyloxy-4-cyanobutanoate
CID 23256161
(3-acetyloxy-3-carboxypropyl)-trimethylazanium
CID 174238274
2-acetyloxy-5,5-dimethylhexanoic acid
CID 174761452
(2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid
CID 10792169

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetyloxy-3-cyanopropanoic acid?
The IUPAC name of (2S)-2-acetyloxy-3-cyanopropanoic acid (CID 148549331) is (2S)-2-acetyloxy-3-cyanopropanoic acid.
What is the SMILES notation for (2S)-2-acetyloxy-3-cyanopropanoic acid?
The canonical SMILES for (2S)-2-acetyloxy-3-cyanopropanoic acid is CC(=O)O[C@@H](CC#N)C(=O)O.
What is the InChIKey of (2S)-2-acetyloxy-3-cyanopropanoic acid?
The InChIKey is XPADQDQIAYVJHG-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H7NO4/c1-4(8)11-5(2-3-7)6(9)10/h5H,2H2,1H3,(H,9,10)/t5-/m0/s1.
What are the key properties of (2S)-2-acetyloxy-3-cyanopropanoic acid?
(2S)-2-acetyloxy-3-cyanopropanoic acid has a molecular weight of 157.12 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetyloxy-3-cyanopropanoic acid is sourced from PubChem (CID 148549331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).