2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid

C15H22N2O3 — CID 61201956

IUPAC2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
SMILESCCC(CC)N(C)C(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-5-11(6-2)16(3)15(20)17(4)13-10-8-7-9-12(13)14(18)19/h7-11H,5-6H2,1-4H3,(H,18,19)
InChIKeySHDWQERLKUVAAR-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.06
Rot. Bonds5

About 2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid

2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid (PubChem CID 61201956) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
PubChem CID61201956
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
SMILESCCC(CC)N(C)C(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-5-11(6-2)16(3)15(20)17(4)13-10-8-7-9-12(13)14(18)19/h7-11H,5-6H2,1-4H3,(H,18,19)
InChIKeySHDWQERLKUVAAR-UHFFFAOYSA-N
XLogP3.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[methyl(2-methylpropanoyl)amino]benzoic acid
CID 16770720
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-[(2,2-difluoroacetyl)-methylamino]benzoic acid
CID 103513102
2-[[2-(2-hydroxyphenyl)acetyl]-methylamino]benzoic acid
CID 80743167
2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid
CID 79483064
2-[[butyl(ethyl)carbamoyl]-methylamino]benzoic acid
CID 61185339
2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 113498695
2-[[cyclopropyl(propyl)carbamoyl]-methylamino]benzoic acid
CID 61196584
2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid
CID 55102859
2-[methyl-(2-propoxyacetyl)amino]benzoic acid
CID 113287953
2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79201991
2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid
CID 64677769

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid (CID 61201956) is 2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid is CCC(CC)N(C)C(=O)N(C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid?
The InChIKey is SHDWQERLKUVAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-11(6-2)16(3)15(20)17(4)13-10-8-7-9-12(13)14(18)19/h7-11H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid?
2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61201956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).