3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid

C16H13ClFNO3 — CID 3806957

IUPAC3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO3/c17-13-4-2-1-3-12(13)16(22)19-14(9-15(20)21)10-5-7-11(18)8-6-10/h1-8,14H,9H2,(H,19,22)(H,20,21)
InChIKeyASSNTODWRYJKBP-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.42
Rot. Bonds5

About 3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid

3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 3806957) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is 3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID3806957
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO3/c17-13-4-2-1-3-12(13)16(22)19-14(9-15(20)21)10-5-7-11(18)8-6-10/h1-8,14H,9H2,(H,19,22)(H,20,21)
InChIKeyASSNTODWRYJKBP-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid
CID 16771773
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
(3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 51518916
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
2-chloro-N-[3-(5-fluoro-2-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 46797658
2-chloro-N-[1-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 110004367
3-(4-fluorophenyl)-3-(1H-indazole-7-carbonylamino)propanoic acid
CID 75526368
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
(3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid
CID 783067
3-[[2-(4-chlorobenzoyl)benzoyl]amino]-3-phenylpropanoic acid
CID 23909275

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid (CID 3806957) is 3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(NC(=O)c1ccccc1Cl)c1ccc(F)cc1.
What is the InChIKey of 3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is ASSNTODWRYJKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c17-13-4-2-1-3-12(13)16(22)19-14(9-15(20)21)10-5-7-11(18)8-6-10/h1-8,14H,9H2,(H,19,22)(H,20,21).
What are the key properties of 3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid?
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 321.74 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 3806957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).