[(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate

C23H22N2O4 — CID 23948340

IUPAC[(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate
SMILESC[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C23H22N2O4/c1-15(12-13-26)22(20-10-11-21(27)19-5-3-2-4-18(19)20)29-23(28)25-17-8-6-16(14-24)7-9-17/h2-11,15,22,26-27H,12-13H2,1H3,(H,25,28)/t15-,22+/m0/s1
InChIKeyNIYPJMVGJZDLIY-OYHNWAKOSA-N
MW390.44 g/mol
LogP4.73
Rot. Bonds6

About [(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate

[(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate (PubChem CID 23948340) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is [(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate
PubChem CID23948340
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name[(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate
SMILESC[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C23H22N2O4/c1-15(12-13-26)22(20-10-11-21(27)19-5-3-2-4-18(19)20)29-23(28)25-17-8-6-16(14-24)7-9-17/h2-11,15,22,26-27H,12-13H2,1H3,(H,25,28)/t15-,22+/m0/s1
InChIKeyNIYPJMVGJZDLIY-OYHNWAKOSA-N
XLogP4.73
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23778666
[(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate
CID 23807731
[(1R,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23865033
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599
(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
CID 23920498
[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23749600
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23749628
[(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate
CID 23778689
[(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23749590
[(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864438
[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892441
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid
CID 23864618

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate?
The IUPAC name of [(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate (CID 23948340) is [(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate.
What is the SMILES notation for [(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate?
The canonical SMILES for [(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate is C[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(O)c2ccccc12.
What is the InChIKey of [(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate?
The InChIKey is NIYPJMVGJZDLIY-OYHNWAKOSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-15(12-13-26)22(20-10-11-21(27)19-5-3-2-4-18(19)20)29-23(28)25-17-8-6-16(14-24)7-9-17/h2-11,15,22,26-27H,12-13H2,1H3,(H,25,28)/t15-,22+/m0/s1.
What are the key properties of [(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate?
[(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate has a molecular weight of 390.44 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23948340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).