2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid

C14H17N3O4 — CID 79380563

IUPAC2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid
SMILESO=C(CCNC(=O)Nc1ccccc1C(=O)O)NC1CC1
InChIInChI=1S/C14H17N3O4/c18-12(16-9-5-6-9)7-8-15-14(21)17-11-4-2-1-3-10(11)13(19)20/h1-4,9H,5-8H2,(H,16,18)(H,19,20)(H2,15,17,21)
InChIKeySKHXLTLALXSXEE-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.17
Rot. Bonds6

About 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid

2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid (PubChem CID 79380563) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid
PubChem CID79380563
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid
SMILESO=C(CCNC(=O)Nc1ccccc1C(=O)O)NC1CC1
InChIInChI=1S/C14H17N3O4/c18-12(16-9-5-6-9)7-8-15-14(21)17-11-4-2-1-3-10(11)13(19)20/h1-4,9H,5-8H2,(H,16,18)(H,19,20)(H2,15,17,21)
InChIKeySKHXLTLALXSXEE-UHFFFAOYSA-N
XLogP1.17
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
CID 61204569
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid
CID 20608041
2-(butanoylamino)-N-cyclopropylbenzamide
CID 31824279
N-(4-hydroxycyclohexyl)-3-[(2-phenylacetyl)amino]propanamide
CID 110882867
N-[3-[2-(cyclopropylcarbamoyl)anilino]-3-oxopropyl]furan-2-carboxamide
CID 9451738
2-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467363
N-cyclopropyl-N'-phenylbutanediamide
CID 70314355
N-cyclopropyl-2-[3-(propan-2-ylamino)propanoylamino]benzamide
CID 60854322
1-[2-(cyclopropylamino)ethyl]-3-(2-fluorophenyl)urea
CID 62663672
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
2-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-phenylpropanamide
CID 79401075

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid?
The IUPAC name of 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid (CID 79380563) is 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid?
The canonical SMILES for 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid is O=C(CCNC(=O)Nc1ccccc1C(=O)O)NC1CC1.
What is the InChIKey of 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid?
The InChIKey is SKHXLTLALXSXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-12(16-9-5-6-9)7-8-15-14(21)17-11-4-2-1-3-10(11)13(19)20/h1-4,9H,5-8H2,(H,16,18)(H,19,20)(H2,15,17,21).
What are the key properties of 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid?
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 79380563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).