4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid

C17H22N2O4 — CID 119185599

IUPAC4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid
SMILESNC(=O)C1(CNC(=O)CCc2ccc(C(=O)O)cc2)CCCC1
InChIInChI=1S/C17H22N2O4/c18-16(23)17(9-1-2-10-17)11-19-14(20)8-5-12-3-6-13(7-4-12)15(21)22/h3-4,6-7H,1-2,5,8-11H2,(H2,18,23)(H,19,20)(H,21,22)
InChIKeyIXUKJWNYEXTAGS-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.48
Rot. Bonds7

About 4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid

4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid (PubChem CID 119185599) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid
PubChem CID119185599
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid
SMILESNC(=O)C1(CNC(=O)CCc2ccc(C(=O)O)cc2)CCCC1
InChIInChI=1S/C17H22N2O4/c18-16(23)17(9-1-2-10-17)11-19-14(20)8-5-12-3-6-13(7-4-12)15(21)22/h3-4,6-7H,1-2,5,8-11H2,(H2,18,23)(H,19,20)(H,21,22)
InChIKeyIXUKJWNYEXTAGS-UHFFFAOYSA-N
XLogP1.48
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445924
1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120545011
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
N-[(1-hydroxycyclobutyl)methyl]-3-phenylpropanamide
CID 111445427
3-(4-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]propanamide
CID 64867195
2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid
CID 115341622
4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid
CID 120692331
3-(4-fluorophenyl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]propanamide
CID 110631435
3-(4-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111333105
4-[2-[[2-(1-aminocyclopentyl)acetyl]amino]ethyl]benzoic acid
CID 64677981
3-(4-tert-butylphenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 110416896
3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide
CID 111484716

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid (CID 119185599) is 4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid is NC(=O)C1(CNC(=O)CCc2ccc(C(=O)O)cc2)CCCC1.
What is the InChIKey of 4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is IXUKJWNYEXTAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c18-16(23)17(9-1-2-10-17)11-19-14(20)8-5-12-3-6-13(7-4-12)15(21)22/h3-4,6-7H,1-2,5,8-11H2,(H2,18,23)(H,19,20)(H,21,22).
What are the key properties of 4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid?
4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119185599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).