2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid

C14H19NO4 — CID 63021039

IUPAC2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
SMILESCc1cc(NC(=O)OCC(C)C)cc(C(=O)O)c1C
InChIInChI=1S/C14H19NO4/c1-8(2)7-19-14(18)15-11-5-9(3)10(4)12(6-11)13(16)17/h5-6,8H,7H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyLCZDBCFWVDNCCQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.21
Rot. Bonds4

About 2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid

2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid (PubChem CID 63021039) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
PubChem CID63021039
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
SMILESCc1cc(NC(=O)OCC(C)C)cc(C(=O)O)c1C
InChIInChI=1S/C14H19NO4/c1-8(2)7-19-14(18)15-11-5-9(3)10(4)12(6-11)13(16)17/h5-6,8H,7H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyLCZDBCFWVDNCCQ-UHFFFAOYSA-N
XLogP3.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 60827611
2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
CID 63020676
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid
CID 63021042
2-methylpropyl N-(3,5-dimethoxyphenyl)carbamate
CID 134090517
5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid
CID 107569648
5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid
CID 63020000
5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 64676851
2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 63023671
5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 79810891
5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid
CID 104829296
2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate
CID 134439148

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid?
The IUPAC name of 2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid (CID 63021039) is 2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid.
What is the SMILES notation for 2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid?
The canonical SMILES for 2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid is Cc1cc(NC(=O)OCC(C)C)cc(C(=O)O)c1C.
What is the InChIKey of 2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid?
The InChIKey is LCZDBCFWVDNCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8(2)7-19-14(18)15-11-5-9(3)10(4)12(6-11)13(16)17/h5-6,8H,7H2,1-4H3,(H,15,18)(H,16,17).
What are the key properties of 2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid?
2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid is sourced from PubChem (CID 63021039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).