3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid

C15H22N2O4 — CID 65048714

IUPAC3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid
SMILESCOCC(NC(=O)Nc1cc(C(=O)O)ccc1C)C(C)C
InChIInChI=1S/C15H22N2O4/c1-9(2)13(8-21-4)17-15(20)16-12-7-11(14(18)19)6-5-10(12)3/h5-7,9,13H,8H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyQAEYWEKQJUXKDJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.49
Rot. Bonds6

About 3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid

3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid (PubChem CID 65048714) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid
PubChem CID65048714
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid
SMILESCOCC(NC(=O)Nc1cc(C(=O)O)ccc1C)C(C)C
InChIInChI=1S/C15H22N2O4/c1-9(2)13(8-21-4)17-15(20)16-12-7-11(14(18)19)6-5-10(12)3/h5-7,9,13H,8H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyQAEYWEKQJUXKDJ-UHFFFAOYSA-N
XLogP2.49
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 65048172
3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid
CID 102699684
5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 65048226
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
4-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195606
3-[1-(furan-2-yl)ethylcarbamoylamino]-4-methylbenzoic acid
CID 61197373
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242
4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626
1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea
CID 110612625
2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 115296955
4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
CID 75416580

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid (CID 65048714) is 3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid is COCC(NC(=O)Nc1cc(C(=O)O)ccc1C)C(C)C.
What is the InChIKey of 3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid?
The InChIKey is QAEYWEKQJUXKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9(2)13(8-21-4)17-15(20)16-12-7-11(14(18)19)6-5-10(12)3/h5-7,9,13H,8H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid?
3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 65048714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).