(2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid

C12H13ClN2O2 — CID 94455204

IUPAC(2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid
SMILESC[C@@H](CN(C)c1ccc(Cl)cc1C#N)C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-8(12(16)17)7-15(2)11-4-3-10(13)5-9(11)6-14/h3-5,8H,7H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyYKYDCILXKPAUDT-QMMMGPOBSA-N
MW252.70 g/mol
LogP2.37
Rot. Bonds4

About (2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid

(2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid (PubChem CID 94455204) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is (2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid
PubChem CID94455204
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name(2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid
SMILESC[C@@H](CN(C)c1ccc(Cl)cc1C#N)C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-8(12(16)17)7-15(2)11-4-3-10(13)5-9(11)6-14/h3-5,8H,7H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyYKYDCILXKPAUDT-QMMMGPOBSA-N
XLogP2.37
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid?
The IUPAC name of (2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid (CID 94455204) is (2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid is C[C@@H](CN(C)c1ccc(Cl)cc1C#N)C(=O)O.
What is the InChIKey of (2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid?
The InChIKey is YKYDCILXKPAUDT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-8(12(16)17)7-15(2)11-4-3-10(13)5-9(11)6-14/h3-5,8H,7H2,1-2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid?
(2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid has a molecular weight of 252.70 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 94455204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).