N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide

C23H28N2O4 — CID 2079994

IUPACN-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O4/c1-14(2)20(22(27)24-17-10-11-18-19(12-17)29-13-28-18)25-21(26)15-6-8-16(9-7-15)23(3,4)5/h6-12,14,20H,13H2,1-5H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyCVDZAZDCBDSXFZ-FQEVSTJZSA-N
MW396.49 g/mol
LogP4.11
Rot. Bonds5

About N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide

N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide (PubChem CID 2079994) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
PubChem CID2079994
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O4/c1-14(2)20(22(27)24-17-10-11-18-19(12-17)29-13-28-18)25-21(26)15-6-8-16(9-7-15)23(3,4)5/h6-12,14,20H,13H2,1-5H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyCVDZAZDCBDSXFZ-FQEVSTJZSA-N
XLogP4.11
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 6915217
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2088469
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 9138264
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51147223
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2582323
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 51147231
N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
CID 970946
4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7611252
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4783320
tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110677956
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2565101

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide (CID 2079994) is N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide is CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The InChIKey is CVDZAZDCBDSXFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-14(2)20(22(27)24-17-10-11-18-19(12-17)29-13-28-18)25-21(26)15-6-8-16(9-7-15)23(3,4)5/h6-12,14,20H,13H2,1-5H3,(H,24,27)(H,25,26)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide has a molecular weight of 396.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 2079994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).