3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid

C14H19N3O4 — CID 106097726

IUPAC3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)NC(C)(C)CC(N)=O
InChIInChI=1S/C14H19N3O4/c1-8-4-5-9(12(19)20)6-10(8)16-13(21)17-14(2,3)7-11(15)18/h4-6H,7H2,1-3H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyYVLKOOIWQKANOR-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.47
Rot. Bonds5

About 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid

3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid (PubChem CID 106097726) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid
PubChem CID106097726
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)NC(C)(C)CC(N)=O
InChIInChI=1S/C14H19N3O4/c1-8-4-5-9(12(19)20)6-10(8)16-13(21)17-14(2,3)7-11(15)18/h4-6H,7H2,1-3H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyYVLKOOIWQKANOR-UHFFFAOYSA-N
XLogP1.47
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 113416158
4-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195606
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-(tert-butylcarbamoylamino)-3-methylbutanamide
CID 106096156
4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618004
3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid
CID 106096887
4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid
CID 122076052
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
CID 61198572
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894507
3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid
CID 82546270

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid (CID 106097726) is 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)NC(C)(C)CC(N)=O.
What is the InChIKey of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid?
The InChIKey is YVLKOOIWQKANOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8-4-5-9(12(19)20)6-10(8)16-13(21)17-14(2,3)7-11(15)18/h4-6H,7H2,1-3H3,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid?
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 106097726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).