4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid

C20H23NO3 — CID 119179231

IUPAC4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
SMILESCC(CCc1ccccc1)NC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23NO3/c1-15(7-8-16-5-3-2-4-6-16)21-19(22)14-11-17-9-12-18(13-10-17)20(23)24/h2-6,9-10,12-13,15H,7-8,11,14H2,1H3,(H,21,22)(H,23,24)
InChIKeyXETGYLLUDYTODB-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.45
Rot. Bonds8

About 4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid

4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid (PubChem CID 119179231) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
PubChem CID119179231
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
SMILESCC(CCc1ccccc1)NC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23NO3/c1-15(7-8-16-5-3-2-4-6-16)21-19(22)14-11-17-9-12-18(13-10-17)20(23)24/h2-6,9-10,12-13,15H,7-8,11,14H2,1H3,(H,21,22)(H,23,24)
InChIKeyXETGYLLUDYTODB-UHFFFAOYSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 95901327
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
N-(4-bromobutan-2-yl)-3-phenylpropanamide
CID 83178672
N-tert-butyl-4-(3-phenylpropanoylamino)pentanamide
CID 145021408
4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate
CID 2223864
3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 4172358
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid
CID 119185222
3-[4-(diethylsulfamoyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 29206514
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid (CID 119179231) is 4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid is CC(CCc1ccccc1)NC(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid?
The InChIKey is XETGYLLUDYTODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-15(7-8-16-5-3-2-4-6-16)21-19(22)14-11-17-9-12-18(13-10-17)20(23)24/h2-6,9-10,12-13,15H,7-8,11,14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid?
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid is sourced from PubChem (CID 119179231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).