4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid

C13H19NO3 — CID 116502022

IUPAC4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid
SMILESCOCC(C)C(Nc1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-9-5-4-6-11(7-9)14-12(13(15)16)10(2)8-17-3/h4-7,10,12,14H,8H2,1-3H3,(H,15,16)
InChIKeyVBBCLOQPFUCWFB-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.14
Rot. Bonds6

About 4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid

4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid (PubChem CID 116502022) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid.

Molecular Properties

Compound Name4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid
PubChem CID116502022
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid
SMILESCOCC(C)C(Nc1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-9-5-4-6-11(7-9)14-12(13(15)16)10(2)8-17-3/h4-7,10,12,14H,8H2,1-3H3,(H,15,16)
InChIKeyVBBCLOQPFUCWFB-UHFFFAOYSA-N
XLogP2.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid
CID 116502016
3,5-dimethyl-2-(3-methylanilino)hexanoic acid
CID 114200922
2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid
CID 116502018
ethyl 3-methyl-2-(3-methylanilino)butanoate
CID 61318293
N-(1,3-dimethoxypropan-2-yl)-3-methylaniline
CID 13275408
(2S)-2-(3-methylanilino)propanoic acid
CID 7148356
ethyl 2-(3-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502017
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
N'-(1-methoxypropan-2-yl)-N-(3-methylphenyl)oxamide
CID 44996313
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448
4,4-dimethyl-2-(3-methylanilino)pentanoic acid
CID 62951160

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid?
The IUPAC name of 4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid (CID 116502022) is 4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid.
What is the SMILES notation for 4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid?
The canonical SMILES for 4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid is COCC(C)C(Nc1cccc(C)c1)C(=O)O.
What is the InChIKey of 4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid?
The InChIKey is VBBCLOQPFUCWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-5-4-6-11(7-9)14-12(13(15)16)10(2)8-17-3/h4-7,10,12,14H,8H2,1-3H3,(H,15,16).
What are the key properties of 4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid?
4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid is sourced from PubChem (CID 116502022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).