tert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C23H30N2O5 — CID 90775898

IUPACtert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1c(C=CNC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c(O)c2ccccc2c1O
InChIInChI=1S/C23H30N2O5/c1-13(2)18(25-22(29)30-23(4,5)6)21(28)24-12-11-15-14(3)19(26)16-9-7-8-10-17(16)20(15)27/h7-13,18,26-27H,1-6H3,(H,24,28)(H,25,29)
InChIKeyGNIJFENQJKPXNI-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90775898) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID90775898
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Nametert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1c(C=CNC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c(O)c2ccccc2c1O
InChIInChI=1S/C23H30N2O5/c1-13(2)18(25-22(29)30-23(4,5)6)21(28)24-12-11-15-14(3)19(26)16-9-7-8-10-17(16)20(15)27/h7-13,18,26-27H,1-6H3,(H,24,28)(H,25,29)
InChIKeyGNIJFENQJKPXNI-UHFFFAOYSA-N
XLogP4.20
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[[1,4-dihydroxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]naphthalen-2-yl]methyl]carbamate
CID 91192198
tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67719634
tert-butyl N-[(2R)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 97354698
tert-butyl N-[(2S)-3-methyl-1-[[(1R)-1-naphthalen-2-ylethyl]amino]-1-oxobutan-2-yl]carbamate
CID 15300663
tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70354306
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
potassium 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23672899
tert-butyl N-[1-[[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164672848
tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56601828

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90775898) is tert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1c(C=CNC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c(O)c2ccccc2c1O.
What is the InChIKey of tert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GNIJFENQJKPXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-13(2)18(25-22(29)30-23(4,5)6)21(28)24-12-11-15-14(3)19(26)16-9-7-8-10-17(16)20(15)27/h7-13,18,26-27H,1-6H3,(H,24,28)(H,25,29).
What are the key properties of tert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 414.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90775898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).