3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid

C14H19N3O4 — CID 62947061

IUPAC3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)C(NC(N)=O)C(C)C)cccc1C(=O)O
InChIInChI=1S/C14H19N3O4/c1-7(2)11(17-14(15)21)12(18)16-10-6-4-5-9(8(10)3)13(19)20/h4-7,11H,1-3H3,(H,16,18)(H,19,20)(H3,15,17,21)
InChIKeySNONNTZKNSDBJV-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.32
Rot. Bonds5

About 3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid

3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid (PubChem CID 62947061) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid
PubChem CID62947061
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)C(NC(N)=O)C(C)C)cccc1C(=O)O
InChIInChI=1S/C14H19N3O4/c1-7(2)11(17-14(15)21)12(18)16-10-6-4-5-9(8(10)3)13(19)20/h4-7,11H,1-3H3,(H,16,18)(H,19,20)(H3,15,17,21)
InChIKeySNONNTZKNSDBJV-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
CID 62948566
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
CID 61153924
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid
CID 62947767
3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 114418307
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497085
3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid
CID 53379293
3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
CID 115408111
3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62947766

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid (CID 62947061) is 3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid is Cc1c(NC(=O)C(NC(N)=O)C(C)C)cccc1C(=O)O.
What is the InChIKey of 3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid?
The InChIKey is SNONNTZKNSDBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-7(2)11(17-14(15)21)12(18)16-10-6-4-5-9(8(10)3)13(19)20/h4-7,11H,1-3H3,(H,16,18)(H,19,20)(H3,15,17,21).
What are the key properties of 3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid?
3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.32, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 62947061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).