(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid

C16H14N2O2 — CID 164898714

IUPAC(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
SMILESN#Cc1ccc(C[C@H](Nc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H14N2O2/c17-11-13-8-6-12(7-9-13)10-15(16(19)20)18-14-4-2-1-3-5-14/h1-9,15,18H,10H2,(H,19,20)/t15-/m0/s1
InChIKeyBXWLMTLSFWUFKR-HNNXBMFYSA-N
MW266.30 g/mol
LogP2.67
Rot. Bonds5

About (2S)-2-anilino-3-(4-cyanophenyl)propanoic acid

(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid (PubChem CID 164898714) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-2-anilino-3-(4-cyanophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
PubChem CID164898714
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
SMILESN#Cc1ccc(C[C@H](Nc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H14N2O2/c17-11-13-8-6-12(7-9-13)10-15(16(19)20)18-14-4-2-1-3-5-14/h1-9,15,18H,10H2,(H,19,20)/t15-/m0/s1
InChIKeyBXWLMTLSFWUFKR-HNNXBMFYSA-N
XLogP2.67
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile
CID 133328023
2-(4-cyanophenyl)-N-phenylacetamide
CID 12672919
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
2-cyano-3-(4-cyanophenyl)propanoic acid
CID 91646199
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
(2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 141011722
N-[(4-cyanophenyl)methyl]-N'-phenyloxamide
CID 166188116
(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride
CID 141048608
2-(3-bromoanilino)-3-phenylpropanoic acid
CID 54890868
N-[1-(4-cyanophenyl)-2-phenylethyl]benzamide
CID 164679164
(2R)-2-anilino-3-hydroxypropanoic acid
CID 68662369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilino-3-(4-cyanophenyl)propanoic acid?
The IUPAC name of (2S)-2-anilino-3-(4-cyanophenyl)propanoic acid (CID 164898714) is (2S)-2-anilino-3-(4-cyanophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-anilino-3-(4-cyanophenyl)propanoic acid?
The canonical SMILES for (2S)-2-anilino-3-(4-cyanophenyl)propanoic acid is N#Cc1ccc(C[C@H](Nc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-anilino-3-(4-cyanophenyl)propanoic acid?
The InChIKey is BXWLMTLSFWUFKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14N2O2/c17-11-13-8-6-12(7-9-13)10-15(16(19)20)18-14-4-2-1-3-5-14/h1-9,15,18H,10H2,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-anilino-3-(4-cyanophenyl)propanoic acid?
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilino-3-(4-cyanophenyl)propanoic acid is sourced from PubChem (CID 164898714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).