(2S)-2-cyano-2-methoxyacetic acid

C4H5NO3 — CID 170443452

IUPAC(2S)-2-cyano-2-methoxyacetic acid
SMILESCO[C@@H](C#N)C(=O)O
InChIInChI=1S/C4H5NO3/c1-8-3(2-5)4(6)7/h3H,1H3,(H,6,7)/t3-/m0/s1
InChIKeyPQCPNRHRLIALAU-VKHMYHEASA-N
MW115.09 g/mol
LogP-0.39
Rot. Bonds2

About (2S)-2-cyano-2-methoxyacetic acid

(2S)-2-cyano-2-methoxyacetic acid (PubChem CID 170443452) has the molecular formula C4H5NO3 and a molecular weight of 115.09 g/mol. Its IUPAC name is (2S)-2-cyano-2-methoxyacetic acid.

Molecular Properties

Compound Name(2S)-2-cyano-2-methoxyacetic acid
PubChem CID170443452
Molecular FormulaC4H5NO3
Molecular Weight115.09 g/mol
Exact Mass115.03
IUPAC Name(2S)-2-cyano-2-methoxyacetic acid
SMILESCO[C@@H](C#N)C(=O)O
InChIInChI=1S/C4H5NO3/c1-8-3(2-5)4(6)7/h3H,1H3,(H,6,7)/t3-/m0/s1
InChIKeyPQCPNRHRLIALAU-VKHMYHEASA-N
XLogP-0.39
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.09
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-carbamoyl-2-cyano-2-methoxyacetamide
CID 154297924
2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid
CID 118673005
1-propoxypropyl 2-cyano-2-methoxyacetate
CID 20514541
methyl 2,2-dicyanoacetate
CID 10931428
2-methoxy-4-oxobut-3-enoic acid;hydrate
CID 174417876
2-cyano-2-(methylamino)acetic acid
CID 154288387
2-(1-cyanoethyl)pent-3-ynoic acid
CID 88551237
ethyl 2-cyano-2-(2-methoxyethoxy)acetate
CID 175231971
2-cyanopropanoic acid;methyl 2-cyanoacetate
CID 159342231
2-methoxypropanoic acid;titanium
CID 175177225
2-methoxypropanoic acid;zirconium
CID 174567743
cyanamide;2-methylpropanoic acid
CID 172748410

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-2-methoxyacetic acid?
The IUPAC name of (2S)-2-cyano-2-methoxyacetic acid (CID 170443452) is (2S)-2-cyano-2-methoxyacetic acid.
What is the SMILES notation for (2S)-2-cyano-2-methoxyacetic acid?
The canonical SMILES for (2S)-2-cyano-2-methoxyacetic acid is CO[C@@H](C#N)C(=O)O.
What is the InChIKey of (2S)-2-cyano-2-methoxyacetic acid?
The InChIKey is PQCPNRHRLIALAU-VKHMYHEASA-N. The full InChI is InChI=1S/C4H5NO3/c1-8-3(2-5)4(6)7/h3H,1H3,(H,6,7)/t3-/m0/s1.
What are the key properties of (2S)-2-cyano-2-methoxyacetic acid?
(2S)-2-cyano-2-methoxyacetic acid has a molecular weight of 115.09 g/mol, XLogP of -0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-2-methoxyacetic acid is sourced from PubChem (CID 170443452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).