4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid

C14H20N2O3 — CID 79810418

IUPAC4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid
SMILESCCC(N)(CC)C(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H20N2O3/c1-4-14(15,5-2)13(19)16-11-7-6-10(12(17)18)8-9(11)3/h6-8H,4-5,15H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyIOTSMCNNIWQJSF-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.15
Rot. Bonds5

About 4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid

4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid (PubChem CID 79810418) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid
PubChem CID79810418
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid
SMILESCCC(N)(CC)C(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H20N2O3/c1-4-14(15,5-2)13(19)16-11-7-6-10(12(17)18)8-9(11)3/h6-8H,4-5,15H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyIOTSMCNNIWQJSF-UHFFFAOYSA-N
XLogP2.15
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
CID 79810234
4-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-methylbenzoic acid
CID 62834340
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid
CID 55245426
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
3-methyl-4-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 62845966
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
CID 79024587
4-(2-aminobutanoylamino)-3-methylbenzoic acid
CID 43714054
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbenzoic acid
CID 60851394
ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate
CID 99771150
3-methyl-4-[(4-methylbenzoyl)amino]benzoic acid
CID 16777399

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid (CID 79810418) is 4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid is CCC(N)(CC)C(=O)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid?
The InChIKey is IOTSMCNNIWQJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-14(15,5-2)13(19)16-11-7-6-10(12(17)18)8-9(11)3/h6-8H,4-5,15H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid?
4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 79810418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).