2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid

C14H19N3O4 — CID 63023671

IUPAC2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESCNC(=O)C(C)NC(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C14H19N3O4/c1-7-5-10(6-11(8(7)2)13(19)20)17-14(21)16-9(3)12(18)15-4/h5-6,9H,1-4H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyIULVBHCNUWYMHC-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.26
Rot. Bonds4

About 2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid

2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid (PubChem CID 63023671) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
PubChem CID63023671
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESCNC(=O)C(C)NC(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C14H19N3O4/c1-7-5-10(6-11(8(7)2)13(19)20)17-14(21)16-9(3)12(18)15-4/h5-6,9H,1-4H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyIULVBHCNUWYMHC-UHFFFAOYSA-N
XLogP1.26
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid
CID 63021042
5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid
CID 104829296
5-[1-(dimethylamino)propan-2-ylcarbamoylamino]-2,3-dimethylbenzoic acid
CID 82939834
2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
CID 63020676
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61465534
2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 63021039
5-methoxy-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 115412185
2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid
CID 63021225
5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid
CID 63023487
5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid
CID 107569648
5-(but-2-enoylamino)-2,3-dimethylbenzoic acid
CID 76982183

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The IUPAC name of 2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid (CID 63023671) is 2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid is CNC(=O)C(C)NC(=O)Nc1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The InChIKey is IULVBHCNUWYMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-7-5-10(6-11(8(7)2)13(19)20)17-14(21)16-9(3)12(18)15-4/h5-6,9H,1-4H3,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 63023671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).