5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid

C13H17N3O4 — CID 61465534

IUPAC5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESCNC(=O)C(C)NC(=O)Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C13H17N3O4/c1-7-4-5-10(9(6-7)12(18)19)16-13(20)15-8(2)11(17)14-3/h4-6,8H,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyRJIDUSFCMGZCGP-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.95
Rot. Bonds4

About 5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid

5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid (PubChem CID 61465534) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
PubChem CID61465534
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESCNC(=O)C(C)NC(=O)Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C13H17N3O4/c1-7-4-5-10(9(6-7)12(18)19)16-13(20)15-8(2)11(17)14-3/h4-6,8H,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyRJIDUSFCMGZCGP-UHFFFAOYSA-N
XLogP0.95
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 115412185
2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 63023671
2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid
CID 110465836
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid
CID 61202417
2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid
CID 43172076
2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid
CID 63549498
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-5-hydroxybenzoic acid
CID 61478806
5-methyl-2-(propan-2-ylamino)benzoic acid
CID 13064660
2-[(2-amino-4-methylphenyl)carbamoylamino]propanoic acid
CID 127568642
5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61159065
5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61478844
2-[(3,5-dihydroxybenzoyl)amino]-5-methylbenzoic acid
CID 107702371

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The IUPAC name of 5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid (CID 61465534) is 5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid is CNC(=O)C(C)NC(=O)Nc1ccc(C)cc1C(=O)O.
What is the InChIKey of 5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The InChIKey is RJIDUSFCMGZCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7-4-5-10(9(6-7)12(18)19)16-13(20)15-8(2)11(17)14-3/h4-6,8H,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 61465534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).