(2S)-3-methyl-2-(N-methylanilino)butanoic acid

C12H17NO2 — CID 15383885

IUPAC(2S)-3-methyl-2-(N-methylanilino)butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)c1ccccc1
InChIInChI=1S/C12H17NO2/c1-9(2)11(12(14)15)13(3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyLAZKWQOFMWWSLT-NSHDSACASA-N
MW207.27 g/mol
LogP2.23
Rot. Bonds4

About (2S)-3-methyl-2-(N-methylanilino)butanoic acid

(2S)-3-methyl-2-(N-methylanilino)butanoic acid (PubChem CID 15383885) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2S)-3-methyl-2-(N-methylanilino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(N-methylanilino)butanoic acid
PubChem CID15383885
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2S)-3-methyl-2-(N-methylanilino)butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)c1ccccc1
InChIInChI=1S/C12H17NO2/c1-9(2)11(12(14)15)13(3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyLAZKWQOFMWWSLT-NSHDSACASA-N
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(N-methylanilino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(N-methylanilino)butanoic acid (CID 15383885) is (2S)-3-methyl-2-(N-methylanilino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(N-methylanilino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(N-methylanilino)butanoic acid is CC(C)[C@@H](C(=O)O)N(C)c1ccccc1.
What is the InChIKey of (2S)-3-methyl-2-(N-methylanilino)butanoic acid?
The InChIKey is LAZKWQOFMWWSLT-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(2)11(12(14)15)13(3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(N-methylanilino)butanoic acid?
(2S)-3-methyl-2-(N-methylanilino)butanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(N-methylanilino)butanoic acid is sourced from PubChem (CID 15383885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).