2-(3-benzoylanilino)propanoic acid;hydrate

C16H17NO4 — CID 23341865

IUPAC2-(3-benzoylanilino)propanoic acid;hydrate
SMILESCC(Nc1cccc(C(=O)c2ccccc2)c1)C(=O)O.O
InChIInChI=1S/C16H15NO3.H2O/c1-11(16(19)20)17-14-9-5-8-13(10-14)15(18)12-6-3-2-4-7-12;/h2-11,17H,1H3,(H,19,20);1H2
InChIKeyGDHQTGDDTSCPQV-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.98
Rot. Bonds5

About 2-(3-benzoylanilino)propanoic acid;hydrate

2-(3-benzoylanilino)propanoic acid;hydrate (PubChem CID 23341865) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-(3-benzoylanilino)propanoic acid;hydrate.

Molecular Properties

Compound Name2-(3-benzoylanilino)propanoic acid;hydrate
PubChem CID23341865
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2-(3-benzoylanilino)propanoic acid;hydrate
SMILESCC(Nc1cccc(C(=O)c2ccccc2)c1)C(=O)O.O
InChIInChI=1S/C16H15NO3.H2O/c1-11(16(19)20)17-14-9-5-8-13(10-14)15(18)12-6-3-2-4-7-12;/h2-11,17H,1H3,(H,19,20);1H2
InChIKeyGDHQTGDDTSCPQV-UHFFFAOYSA-N
XLogP1.98
TPSA97.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-acetylanilino)propanoic acid
CID 121364926
(2S)-2-(4-benzoylanilino)propanoic acid
CID 54396122
2-(4-benzoylanilino)propanoic acid
CID 23202897
2-anilinopropanoic acid;hydrochloride
CID 19096756
(2S)-2-(3-methylanilino)propanoic acid
CID 7148356
2-(3-ethoxycarbonylanilino)propanoic acid
CID 66172089
2-[3-(diethylcarbamoyl)anilino]propanoic acid
CID 66174088
[3-(methylamino)phenyl]-phenylmethanone
CID 19894083
2-(3-aminoanilino)propanoic acid
CID 23338715
2-(3-benzoylphenyl)-3-methylbutanoic acid
CID 134119890
2-[3-(aminomethyl)anilino]propanoic acid
CID 174745837
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylanilino)propanoic acid;hydrate?
The IUPAC name of 2-(3-benzoylanilino)propanoic acid;hydrate (CID 23341865) is 2-(3-benzoylanilino)propanoic acid;hydrate.
What is the SMILES notation for 2-(3-benzoylanilino)propanoic acid;hydrate?
The canonical SMILES for 2-(3-benzoylanilino)propanoic acid;hydrate is CC(Nc1cccc(C(=O)c2ccccc2)c1)C(=O)O.O.
What is the InChIKey of 2-(3-benzoylanilino)propanoic acid;hydrate?
The InChIKey is GDHQTGDDTSCPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3.H2O/c1-11(16(19)20)17-14-9-5-8-13(10-14)15(18)12-6-3-2-4-7-12;/h2-11,17H,1H3,(H,19,20);1H2.
What are the key properties of 2-(3-benzoylanilino)propanoic acid;hydrate?
2-(3-benzoylanilino)propanoic acid;hydrate has a molecular weight of 287.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylanilino)propanoic acid;hydrate is sourced from PubChem (CID 23341865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).