[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid

C23H28N2O5 — CID 118038117

IUPAC[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid
SMILESCN(C(=O)[C@H](CCc1ccccc1)N(C(=O)O)C(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O5/c1-23(2,3)25(22(27)28)18(12-10-16-8-6-5-7-9-16)21(26)24(4)17-11-13-19-20(14-17)30-15-29-19/h5-9,11,13-14,18H,10,12,15H2,1-4H3,(H,27,28)/t18-/m0/s1
InChIKeyOWWNUICUWKFLNT-SFHVURJKSA-N
MW412.49 g/mol
LogP4.16
Rot. Bonds6

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

[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid (PubChem CID 118038117) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid
PubChem CID118038117
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid
SMILESCN(C(=O)[C@H](CCc1ccccc1)N(C(=O)O)C(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O5/c1-23(2,3)25(22(27)28)18(12-10-16-8-6-5-7-9-16)21(26)24(4)17-11-13-19-20(14-17)30-15-29-19/h5-9,11,13-14,18H,10,12,15H2,1-4H3,(H,27,28)/t18-/m0/s1
InChIKeyOWWNUICUWKFLNT-SFHVURJKSA-N
XLogP4.16
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
CID 118037654
tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 118047684
N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide
CID 118047792
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726
3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164184
4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
CID 115164520
N-(1,3-benzodioxol-5-yl)-N,2,2-trimethylpropanamide
CID 110752658
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-phenylpropanamide
CID 110752814
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(3-phenylpropylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide
CID 135264900
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylacetamide
CID 115167015
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid (CID 118038117) is [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid is CN(C(=O)[C@H](CCc1ccccc1)N(C(=O)O)C(C)(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid?
The InChIKey is OWWNUICUWKFLNT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-23(2,3)25(22(27)28)18(12-10-16-8-6-5-7-9-16)21(26)24(4)17-11-13-19-20(14-17)30-15-29-19/h5-9,11,13-14,18H,10,12,15H2,1-4H3,(H,27,28)/t18-/m0/s1.
What are the key properties of [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid?
[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid has a molecular weight of 412.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 118038117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).