tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate

C23H28N2O5 — CID 118047684

IUPACtert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCN(C(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O5/c1-23(2,3)30-22(27)24-18(12-10-16-8-6-5-7-9-16)21(26)25(4)17-11-13-19-20(14-17)29-15-28-19/h5-9,11,13-14,18H,10,12,15H2,1-4H3,(H,24,27)/t18-/m0/s1
InChIKeyLQQZKWJMNAWTQN-SFHVURJKSA-N
MW412.49 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 118047684) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID118047684
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nametert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCN(C(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O5/c1-23(2,3)30-22(27)24-18(12-10-16-8-6-5-7-9-16)21(26)25(4)17-11-13-19-20(14-17)29-15-28-19/h5-9,11,13-14,18H,10,12,15H2,1-4H3,(H,24,27)/t18-/m0/s1
InChIKeyLQQZKWJMNAWTQN-SFHVURJKSA-N
XLogP3.90
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
CID 144836107
[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 118038117
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726
(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide
CID 118047792
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
CID 118037654
4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
CID 115164520
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate
CID 139602950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 118047684) is tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate is CN(C(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is LQQZKWJMNAWTQN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-23(2,3)30-22(27)24-18(12-10-16-8-6-5-7-9-16)21(26)25(4)17-11-13-19-20(14-17)29-15-28-19/h5-9,11,13-14,18H,10,12,15H2,1-4H3,(H,24,27)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 412.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 118047684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).