3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid

C20H21Cl2NO3 — CID 70195286

IUPAC3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid
SMILESO=C(O)CC(CC(=O)NCCCc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2NO3/c21-17-9-8-15(11-18(17)22)16(13-20(25)26)12-19(24)23-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,23,24)(H,25,26)
InChIKeyHVLIYSLTWRLHIC-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.69
Rot. Bonds9

About 3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid

3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid (PubChem CID 70195286) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid
PubChem CID70195286
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid
SMILESO=C(O)CC(CC(=O)NCCCc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2NO3/c21-17-9-8-15(11-18(17)22)16(13-20(25)26)12-19(24)23-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,23,24)(H,25,26)
InChIKeyHVLIYSLTWRLHIC-UHFFFAOYSA-N
XLogP4.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-(3-phenylpropyl)propanamide
CID 2604070
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide
CID 8799270
(2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid
CID 67284376
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
5-(2-chlorophenyl)sulfanyl-N-(3-phenylpropyl)pentanamide
CID 10689987
3,6-dichloro-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 26518394
3-(ethylamino)-N-(3-phenylpropyl)butanamide
CID 62839193
N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 110479562
3-(3,4-dichlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 24718694
3-(2-chloroanilino)-N-(3-phenylpropyl)propanamide
CID 109030837
3-(1-phenylethylamino)-N-(3-phenylpropyl)propanamide
CID 109020264

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid (CID 70195286) is 3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid is O=C(O)CC(CC(=O)NCCCc1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid?
The InChIKey is HVLIYSLTWRLHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c21-17-9-8-15(11-18(17)22)16(13-20(25)26)12-19(24)23-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,23,24)(H,25,26).
What are the key properties of 3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid?
3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid has a molecular weight of 394.30 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid is sourced from PubChem (CID 70195286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).