methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate

C20H21N3O4 — CID 59168928

IUPACmethyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate
SMILESCNC(=O)c1ccc2cc([C@@](O)(CC(=O)OC)c3cn(C)cn3)ccc2c1
InChIInChI=1S/C20H21N3O4/c1-21-19(25)15-5-4-14-9-16(7-6-13(14)8-15)20(26,10-18(24)27-3)17-11-23(2)12-22-17/h4-9,11-12,26H,10H2,1-3H3,(H,21,25)/t20-/m0/s1
InChIKeyWJVBJFWNABYUFB-FQEVSTJZSA-N
MW367.41 g/mol
LogP1.73
Rot. Bonds5

About methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate

methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate (PubChem CID 59168928) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate
PubChem CID59168928
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namemethyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate
SMILESCNC(=O)c1ccc2cc([C@@](O)(CC(=O)OC)c3cn(C)cn3)ccc2c1
InChIInChI=1S/C20H21N3O4/c1-21-19(25)15-5-4-14-9-16(7-6-13(14)8-15)20(26,10-18(24)27-3)17-11-23(2)12-22-17/h4-9,11-12,26H,10H2,1-3H3,(H,21,25)/t20-/m0/s1
InChIKeyWJVBJFWNABYUFB-FQEVSTJZSA-N
XLogP1.73
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate
CID 57465811
ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate
CID 86715408
6-[(1S)-1-[1-(dimethylsulfamoyl)imidazol-4-yl]-1,3-dihydroxypropyl]-N-methylnaphthalene-2-carboxamide
CID 90092187
(3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 66650487
2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid
CID 66650554
6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
CID 141090220
N-methyl-4-[2-(methylamino)ethoxy]benzamide
CID 19915722
N-methoxy-2-methylisoindole-5-carboxamide
CID 134393881
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
3-hydroxy-2-N,7-N-dimethylnaphthalene-2,7-dicarboxamide
CID 59002091
4-(3-bromopropoxy)-N-methylbenzamide
CID 82110408
(6-bromonaphthalen-2-yl)-(1-methylimidazol-4-yl)methanone
CID 114272864

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate?
The IUPAC name of methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate (CID 59168928) is methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate is CNC(=O)c1ccc2cc([C@@](O)(CC(=O)OC)c3cn(C)cn3)ccc2c1.
What is the InChIKey of methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate?
The InChIKey is WJVBJFWNABYUFB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-21-19(25)15-5-4-14-9-16(7-6-13(14)8-15)20(26,10-18(24)27-3)17-11-23(2)12-22-17/h4-9,11-12,26H,10H2,1-3H3,(H,21,25)/t20-/m0/s1.
What are the key properties of methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate?
methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate has a molecular weight of 367.41 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 59168928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).