3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid

C12H14N2O3 — CID 107799451

IUPAC3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
SMILESCc1cccc(NCC(C)(O)C(=O)O)c1C#N
InChIInChI=1S/C12H14N2O3/c1-8-4-3-5-10(9(8)6-13)14-7-12(2,17)11(15)16/h3-5,14,17H,7H2,1-2H3,(H,15,16)
InChIKeyKAOUCWAZTYTFQP-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.11
Rot. Bonds4

About 3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid

3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 107799451) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
PubChem CID107799451
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
SMILESCc1cccc(NCC(C)(O)C(=O)O)c1C#N
InChIInChI=1S/C12H14N2O3/c1-8-4-3-5-10(9(8)6-13)14-7-12(2,17)11(15)16/h3-5,14,17H,7H2,1-2H3,(H,15,16)
InChIKeyKAOUCWAZTYTFQP-UHFFFAOYSA-N
XLogP1.11
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-2-methyl-3-(2-methylanilino)propanoic acid
CID 104643822
methyl 2-(2-cyano-3-methylanilino)acetate
CID 107799414
4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 107799923
tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate
CID 107803681
methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643983
2-(2-cyano-3-methylanilino)-2-oxoacetic acid
CID 12715815
5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid
CID 107803006
N-(2-cyano-3-methylphenyl)-2-(methylamino)acetamide
CID 107804985
2-methyl-6-(octylamino)benzonitrile
CID 107803295
2-[(2-cyano-3-methylphenyl)carbamoylamino]acetic acid
CID 107799973
N-(2-cyano-3-methylphenyl)-5-hydroxypentanamide
CID 107801603
2-(2-cyano-3-methylanilino)-N-methyl-N-propan-2-ylacetamide
CID 107804405

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid (CID 107799451) is 3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid is Cc1cccc(NCC(C)(O)C(=O)O)c1C#N.
What is the InChIKey of 3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is KAOUCWAZTYTFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-4-3-5-10(9(8)6-13)14-7-12(2,17)11(15)16/h3-5,14,17H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid?
3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 107799451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).