methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate

C21H24N2O6 — CID 172667595

IUPACmethyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1c(C)ccn(-c2ccc3c(c2)OCO3)c1=O)C(=O)OC
InChIInChI=1S/C21H24N2O6/c1-5-12(2)18(21(26)27-4)22-19(24)17-13(3)8-9-23(20(17)25)14-6-7-15-16(10-14)29-11-28-15/h6-10,12,18H,5,11H2,1-4H3,(H,22,24)/t12-,18-/m0/s1
InChIKeyXGAWPXBDPDHXHD-SGTLLEGYSA-N
MW400.43 g/mol
LogP2.19
Rot. Bonds6

About methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate (PubChem CID 172667595) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate
PubChem CID172667595
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Namemethyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1c(C)ccn(-c2ccc3c(c2)OCO3)c1=O)C(=O)OC
InChIInChI=1S/C21H24N2O6/c1-5-12(2)18(21(26)27-4)22-19(24)17-13(3)8-9-23(20(17)25)14-6-7-15-16(10-14)29-11-28-15/h6-10,12,18H,5,11H2,1-4H3,(H,22,24)/t12-,18-/m0/s1
InChIKeyXGAWPXBDPDHXHD-SGTLLEGYSA-N
XLogP2.19
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-4-methyl-N-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxamide
CID 172670662
1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 172665353
1-(1,3-benzodioxol-5-yl)-N-(3,3-difluorocyclobutyl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172664338
1-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172669484
4-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 172665514
methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 94831277
methyl (2R,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 95296407
1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)pyridine-3-carboxamide
CID 172661264
1-(1,3-benzodioxol-5-yl)-4-methyl-N-(2-morpholin-2-ylethyl)-2-oxopyridine-3-carboxamide
CID 172669805
1-(1,3-benzodioxol-5-yl)-4-methyl-N-(6-methyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2-oxopyridine-3-carboxamide
CID 172672182
1-(1,3-benzodioxol-5-yl)-3-(2-ethylpiperidine-1-carbonyl)-4-methylpyridin-2-one
CID 172668299
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
CID 71902431

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate (CID 172667595) is methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)c1c(C)ccn(-c2ccc3c(c2)OCO3)c1=O)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate?
The InChIKey is XGAWPXBDPDHXHD-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-5-12(2)18(21(26)27-4)22-19(24)17-13(3)8-9-23(20(17)25)14-6-7-15-16(10-14)29-11-28-15/h6-10,12,18H,5,11H2,1-4H3,(H,22,24)/t12-,18-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate has a molecular weight of 400.43 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 172667595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).