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

C22H26N2O5 — CID 118037654

IUPAC[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
SMILESCN(C(=O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O5/c1-22(2,3)24(21(26)27)17(12-15-8-6-5-7-9-15)20(25)23(4)16-10-11-18-19(13-16)29-14-28-18/h5-11,13,17H,12,14H2,1-4H3,(H,26,27)/t17-/m0/s1
InChIKeyROJXCNYNCOCMHL-KRWDZBQOSA-N
MW398.46 g/mol
LogP3.77
Rot. Bonds5

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

[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid (PubChem CID 118037654) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
PubChem CID118037654
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
SMILESCN(C(=O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O5/c1-22(2,3)24(21(26)27)17(12-15-8-6-5-7-9-15)20(25)23(4)16-10-11-18-19(13-16)29-14-28-18/h5-11,13,17H,12,14H2,1-4H3,(H,26,27)/t17-/m0/s1
InChIKeyROJXCNYNCOCMHL-KRWDZBQOSA-N
XLogP3.77
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.77
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-4-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 118038117
N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67430309
(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
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 118047684
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
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 118047697
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(3-phenylpropylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide
CID 135264900

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid (CID 118037654) is [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid is CN(C(=O)[C@H](Cc1ccccc1)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-3-phenylpropan-2-yl]-tert-butylcarbamic acid?
The InChIKey is ROJXCNYNCOCMHL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-22(2,3)24(21(26)27)17(12-15-8-6-5-7-9-15)20(25)23(4)16-10-11-18-19(13-16)29-14-28-18/h5-11,13,17H,12,14H2,1-4H3,(H,26,27)/t17-/m0/s1.
What are the key properties of [(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid?
[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid has a molecular weight of 398.46 g/mol, XLogP of 3.77, 5 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-3-phenylpropan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 118037654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).