(2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid

C13H19NO3 — CID 100521470

IUPAC(2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid
SMILESCC[C@@H](C(=O)O)N(C)c1cc(C)ccc1OC
InChIInChI=1S/C13H19NO3/c1-5-10(13(15)16)14(3)11-8-9(2)6-7-12(11)17-4/h6-8,10H,5H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyPIFGLFPCIAKSNF-JTQLQIEISA-N
MW237.30 g/mol
LogP2.30
Rot. Bonds5

About (2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid

(2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid (PubChem CID 100521470) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid
PubChem CID100521470
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid
SMILESCC[C@@H](C(=O)O)N(C)c1cc(C)ccc1OC
InChIInChI=1S/C13H19NO3/c1-5-10(13(15)16)14(3)11-8-9(2)6-7-12(11)17-4/h6-8,10H,5H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyPIFGLFPCIAKSNF-JTQLQIEISA-N
XLogP2.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521202
3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid
CID 115189358
2-amino-3-(2-methoxy-N,5-dimethylanilino)propanoic acid
CID 115240536
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930560
N-ethyl-2-methoxy-N,5-dimethylaniline
CID 58577971
2-[(2-methoxy-N,5-dimethylanilino)methyl]butan-1-ol
CID 115250618
(2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid
CID 100521538
2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid
CID 133150456
2-(2-methoxy-N,5-dimethylanilino)-3-methylbutan-1-ol
CID 115137383
3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid
CID 115181262
2-[N-(carboxymethyl)-2-methoxy-5-methylanilino]acetic acid
CID 94690899
2-(N-ethyl-2,5-dimethoxyanilino)butanoic acid
CID 133150447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid?
The IUPAC name of (2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid (CID 100521470) is (2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid.
What is the SMILES notation for (2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid?
The canonical SMILES for (2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid is CC[C@@H](C(=O)O)N(C)c1cc(C)ccc1OC.
What is the InChIKey of (2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid?
The InChIKey is PIFGLFPCIAKSNF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-10(13(15)16)14(3)11-8-9(2)6-7-12(11)17-4/h6-8,10H,5H2,1-4H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid?
(2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid is sourced from PubChem (CID 100521470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).