2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid

C15H22N2O4 — CID 103463114

IUPAC2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid
SMILESCCC(C)(C)CNC(=O)Nc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-5-15(2,3)9-16-14(20)17-12-8-10(21-4)6-7-11(12)13(18)19/h6-8H,5,9H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyAOQVNMVLYJZDTQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.95
Rot. Bonds6

About 2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid

2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid (PubChem CID 103463114) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid
PubChem CID103463114
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid
SMILESCCC(C)(C)CNC(=O)Nc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-5-15(2,3)9-16-14(20)17-12-8-10(21-4)6-7-11(12)13(18)19/h6-8H,5,9H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyAOQVNMVLYJZDTQ-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-2-(pentylcarbamoylamino)benzoic acid
CID 115412008
4-methoxy-2-(4-methoxybutylcarbamoylamino)benzoic acid
CID 115412206
4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 115412182
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid
CID 115411628
3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428951
2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid
CID 115412307
2-(1H-imidazol-2-ylmethylcarbamoylamino)-4-methoxybenzoic acid
CID 115412295
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
2-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]-4-methoxybenzoic acid
CID 115412313
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid
CID 114009470
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid?
The IUPAC name of 2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid (CID 103463114) is 2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid?
The canonical SMILES for 2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid is CCC(C)(C)CNC(=O)Nc1cc(OC)ccc1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid?
The InChIKey is AOQVNMVLYJZDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-15(2,3)9-16-14(20)17-12-8-10(21-4)6-7-11(12)13(18)19/h6-8H,5,9H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid?
2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid is sourced from PubChem (CID 103463114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).