(2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid

C16H15NO2 — CID 18611834

IUPAC(2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid
SMILESN#CCC[C@H](Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C16H15NO2/c17-10-4-8-14(16(18)19)11-13-7-3-6-12-5-1-2-9-15(12)13/h1-3,5-7,9,14H,4,8,11H2,(H,18,19)/t14-/m1/s1
InChIKeyIUUCKQWNDCPGRH-CQSZACIVSA-N
MW253.30 g/mol
LogP3.39
Rot. Bonds5

About (2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid

(2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid (PubChem CID 18611834) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid.

Molecular Properties

Compound Name(2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid
PubChem CID18611834
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid
SMILESN#CCC[C@H](Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C16H15NO2/c17-10-4-8-14(16(18)19)11-13-7-3-6-12-5-1-2-9-15(12)13/h1-3,5-7,9,14H,4,8,11H2,(H,18,19)/t14-/m1/s1
InChIKeyIUUCKQWNDCPGRH-CQSZACIVSA-N
XLogP3.39
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
2-(naphthalen-1-ylmethyl)-5-phenylpentanoic acid
CID 14600094
3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoic acid
CID 169444867
2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid
CID 23212908
2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245534
(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate
CID 29061426
2-(naphthalen-1-ylmethyl)-3-pyridin-3-ylpropanoic acid
CID 14252647
2-(2-cyanoethyl)-6-phenylhexanoic acid
CID 172865631
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid
CID 67597873
2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245630
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959

Frequently Asked Questions

What is the IUPAC name of (2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid?
The IUPAC name of (2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid (CID 18611834) is (2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid.
What is the SMILES notation for (2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid?
The canonical SMILES for (2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid is N#CCC[C@H](Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of (2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid?
The InChIKey is IUUCKQWNDCPGRH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15NO2/c17-10-4-8-14(16(18)19)11-13-7-3-6-12-5-1-2-9-15(12)13/h1-3,5-7,9,14H,4,8,11H2,(H,18,19)/t14-/m1/s1.
What are the key properties of (2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid?
(2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid is sourced from PubChem (CID 18611834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).