benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C23H30N2O4 — CID 55942821

IUPACbenzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOc1ccc(CN(C)C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C23H30N2O4/c1-5-28-20-13-11-18(12-14-20)15-25(4)22(26)21(17(2)3)24-23(27)29-16-19-9-7-6-8-10-19/h6-14,17,21H,5,15-16H2,1-4H3,(H,24,27)/t21-/m0/s1
InChIKeyPALYFDFRWGQFOO-NRFANRHFSA-N
MW398.50 g/mol
LogP3.99
Rot. Bonds9

About benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 55942821) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID55942821
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namebenzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOc1ccc(CN(C)C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C23H30N2O4/c1-5-28-20-13-11-18(12-14-20)15-25(4)22(26)21(17(2)3)24-23(27)29-16-19-9-7-6-8-10-19/h6-14,17,21H,5,15-16H2,1-4H3,(H,24,27)/t21-/m0/s1
InChIKeyPALYFDFRWGQFOO-NRFANRHFSA-N
XLogP3.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate
CID 154334566
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
(2R)-2-amino-N-[(4-ethoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 79012349
benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 5025804
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
benzyl N-[(2S)-1-(4-ethoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15222817
(2R)-2-amino-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119266766
4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497496
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate
CID 8965653

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 55942821) is benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCOc1ccc(CN(C)C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PALYFDFRWGQFOO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-5-28-20-13-11-18(12-14-20)15-25(4)22(26)21(17(2)3)24-23(27)29-16-19-9-7-6-8-10-19/h6-14,17,21H,5,15-16H2,1-4H3,(H,24,27)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 398.50 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55942821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).