3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid

C12H15N3O4 — CID 62948566

IUPAC3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)C(C)NC(N)=O)cccc1C(=O)O
InChIInChI=1S/C12H15N3O4/c1-6-8(11(17)18)4-3-5-9(6)15-10(16)7(2)14-12(13)19/h3-5,7H,1-2H3,(H,15,16)(H,17,18)(H3,13,14,19)
InChIKeyBTBIMPHTUSHWAL-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.69
Rot. Bonds4

About 3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid

3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid (PubChem CID 62948566) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
PubChem CID62948566
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)C(C)NC(N)=O)cccc1C(=O)O
InChIInChI=1S/C12H15N3O4/c1-6-8(11(17)18)4-3-5-9(6)15-10(16)7(2)14-12(13)19/h3-5,7H,1-2H3,(H,15,16)(H,17,18)(H3,13,14,19)
InChIKeyBTBIMPHTUSHWAL-UHFFFAOYSA-N
XLogP0.69
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid
CID 62947061
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
CID 61153924
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 114418307
3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid
CID 113458409
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497085
3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62947766
2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid
CID 115411113
3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62948247

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid (CID 62948566) is 3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid is Cc1c(NC(=O)C(C)NC(N)=O)cccc1C(=O)O.
What is the InChIKey of 3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid?
The InChIKey is BTBIMPHTUSHWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-6-8(11(17)18)4-3-5-9(6)15-10(16)7(2)14-12(13)19/h3-5,7H,1-2H3,(H,15,16)(H,17,18)(H3,13,14,19).
What are the key properties of 3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid?
3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid has a molecular weight of 265.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid is sourced from PubChem (CID 62948566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).