3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid

C13H16N2O5 — CID 163995662

IUPAC3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid
SMILESCCCNC(=O)Nc1cc(C(=O)O)cc(C(=O)OC)c1
InChIInChI=1S/C13H16N2O5/c1-3-4-14-13(19)15-10-6-8(11(16)17)5-9(7-10)12(18)20-2/h5-7H,3-4H2,1-2H3,(H,16,17)(H2,14,15,19)
InChIKeyUELOAMPFXQQWRD-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.70
Rot. Bonds5

About 3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid

3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid (PubChem CID 163995662) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid
PubChem CID163995662
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid
SMILESCCCNC(=O)Nc1cc(C(=O)O)cc(C(=O)OC)c1
InChIInChI=1S/C13H16N2O5/c1-3-4-14-13(19)15-10-6-8(11(16)17)5-9(7-10)12(18)20-2/h5-7H,3-4H2,1-2H3,(H,16,17)(H2,14,15,19)
InChIKeyUELOAMPFXQQWRD-UHFFFAOYSA-N
XLogP1.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid
CID 22988194
dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate
CID 5003240
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 61183183
dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate
CID 3282636
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
5-[(2-amino-2-oxoethyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 61187988
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
3-[(5-methoxycarbonyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 122087170

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid?
The IUPAC name of 3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid (CID 163995662) is 3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid is CCCNC(=O)Nc1cc(C(=O)O)cc(C(=O)OC)c1.
What is the InChIKey of 3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid?
The InChIKey is UELOAMPFXQQWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-3-4-14-13(19)15-10-6-8(11(16)17)5-9(7-10)12(18)20-2/h5-7H,3-4H2,1-2H3,(H,16,17)(H2,14,15,19).
What are the key properties of 3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid?
3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid is sourced from PubChem (CID 163995662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).