3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid

C19H20ClNO3 — CID 3992301

IUPAC3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-2-16(13-6-4-3-5-7-13)19(24)21-17(12-18(22)23)14-8-10-15(20)11-9-14/h3-11,16-17H,2,12H2,1H3,(H,21,24)(H,22,23)
InChIKeyVCSLAJAFVDYRDD-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.17
Rot. Bonds7

About 3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid

3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid (PubChem CID 3992301) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
PubChem CID3992301
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-2-16(13-6-4-3-5-7-13)19(24)21-17(12-18(22)23)14-8-10-15(20)11-9-14/h3-11,16-17H,2,12H2,1H3,(H,21,24)(H,22,23)
InChIKeyVCSLAJAFVDYRDD-UHFFFAOYSA-N
XLogP4.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid (CID 3992301) is 3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid is CCC(C(=O)NC(CC(=O)O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid?
The InChIKey is VCSLAJAFVDYRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-2-16(13-6-4-3-5-7-13)19(24)21-17(12-18(22)23)14-8-10-15(20)11-9-14/h3-11,16-17H,2,12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid?
3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid has a molecular weight of 345.83 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid is sourced from PubChem (CID 3992301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).