3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid

C18H18ClNO3 — CID 177378665

IUPAC3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)CCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO3/c19-15-8-4-7-14(11-15)16(12-18(22)23)20-17(21)10-9-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,20,21)(H,22,23)
InChIKeyYGZIROOAPCDANN-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.60
Rot. Bonds7

About 3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid

3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid (PubChem CID 177378665) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid
PubChem CID177378665
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)CCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO3/c19-15-8-4-7-14(11-15)16(12-18(22)23)20-17(21)10-9-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,20,21)(H,22,23)
InChIKeyYGZIROOAPCDANN-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-Acetamido-3-phenylpropanoic acid
CID 3480882
(R)-4-(1-carboxy-3-(3'-chlorobiphenyl-4-yl)propan-2-ylamino)-4-oxobutanoic acid
CID 59607741
(2R,4S)-4-(3-carboxy-propionylamino)-5-(3'-chloro-biphenyl-4-yl)-2-methyl-pentanoic acid
CID 57335180
3-Phenyl-3-phenylacetylamino-propionic acid
CID 3102733
3-(2,2-Dimethyl-propionylamino)-3-phenyl-propionic acid
CID 3677278
Catpb
CID 53308747
(4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 155516431
3-(4-Chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid
CID 4297390
3-{[(3-Chlorobenzyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6468424
4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607602
4-[[(2R)-1-carboxy-3-[4-(3-chloro-5-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607723
(2S,4S)-4-(3-carboxy-propionylamino)-5-(3'-chloro-biphenyl-4-yl)-2-methyl-pentanoic acid
CID 68749792

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid (CID 177378665) is 3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid is O=C(O)CC(NC(=O)CCc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid?
The InChIKey is YGZIROOAPCDANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-15-8-4-7-14(11-15)16(12-18(22)23)20-17(21)10-9-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,20,21)(H,22,23).
What are the key properties of 3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid?
3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid has a molecular weight of 331.80 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid is sourced from PubChem (CID 177378665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).