(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid

C25H26N2O3 — CID 69134133

IUPAC(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid
SMILESCOc1ccccc1[C@H](c1cccc2ccccc12)[C@](C#N)(CCN(C)C)C(=O)O
InChIInChI=1S/C25H26N2O3/c1-27(2)16-15-25(17-26,24(28)29)23(21-12-6-7-14-22(21)30-3)20-13-8-10-18-9-4-5-11-19(18)20/h4-14,23H,15-16H2,1-3H3,(H,28,29)/t23-,25+/m0/s1
InChIKeyRXRVCIWVIHSPCN-UKILVPOCSA-N
MW402.49 g/mol
LogP4.53
Rot. Bonds8

About (2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid

(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid (PubChem CID 69134133) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid
PubChem CID69134133
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid
SMILESCOc1ccccc1[C@H](c1cccc2ccccc12)[C@](C#N)(CCN(C)C)C(=O)O
InChIInChI=1S/C25H26N2O3/c1-27(2)16-15-25(17-26,24(28)29)23(21-12-6-7-14-22(21)30-3)20-13-8-10-18-9-4-5-11-19(18)20/h4-14,23H,15-16H2,1-3H3,(H,28,29)/t23-,25+/m0/s1
InChIKeyRXRVCIWVIHSPCN-UKILVPOCSA-N
XLogP4.53
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid
CID 69133545
N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide
CID 69133509
methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate
CID 91478516
2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanamide
CID 69132844
(2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69133435
2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid
CID 69133649
2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile
CID 69133017
2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid
CID 69132928
(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile
CID 69134127
4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid
CID 23311356
(2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69132956
(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile
CID 69133546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid?
The IUPAC name of (2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid (CID 69134133) is (2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid.
What is the SMILES notation for (2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid?
The canonical SMILES for (2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid is COc1ccccc1[C@H](c1cccc2ccccc12)[C@](C#N)(CCN(C)C)C(=O)O.
What is the InChIKey of (2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid?
The InChIKey is RXRVCIWVIHSPCN-UKILVPOCSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-27(2)16-15-25(17-26,24(28)29)23(21-12-6-7-14-22(21)30-3)20-13-8-10-18-9-4-5-11-19(18)20/h4-14,23H,15-16H2,1-3H3,(H,28,29)/t23-,25+/m0/s1.
What are the key properties of (2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid?
(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid has a molecular weight of 402.49 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid is sourced from PubChem (CID 69134133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).