2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid

C24H31NO6 — CID 71500970

IUPAC2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
SMILESCOC(=O)[C@@]12C[C@H](CC(=O)O)C(=O)N(Cc3ccccc3)C1=C[C@@H](C(C)(C)C)O[C@H]2C
InChIInChI=1S/C24H31NO6/c1-15-24(22(29)30-5)13-17(11-20(26)27)21(28)25(14-16-9-7-6-8-10-16)18(24)12-19(31-15)23(2,3)4/h6-10,12,15,17,19H,11,13-14H2,1-5H3,(H,26,27)/t15-,17-,19-,24+/m0/s1
InChIKeyNNUBMRKAYZFIFI-UJNGOAIISA-N
MW429.51 g/mol
LogP3.39
Rot. Bonds5

About 2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid

2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid (PubChem CID 71500970) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
PubChem CID71500970
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
SMILESCOC(=O)[C@@]12C[C@H](CC(=O)O)C(=O)N(Cc3ccccc3)C1=C[C@@H](C(C)(C)C)O[C@H]2C
InChIInChI=1S/C24H31NO6/c1-15-24(22(29)30-5)13-17(11-20(26)27)21(28)25(14-16-9-7-6-8-10-16)18(24)12-19(31-15)23(2,3)4/h6-10,12,15,17,19H,11,13-14H2,1-5H3,(H,26,27)/t15-,17-,19-,24+/m0/s1
InChIKeyNNUBMRKAYZFIFI-UJNGOAIISA-N
XLogP3.39
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid with MolForge

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Related Compounds

methyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 71499577
2-[(3R,4aS,5S,7S)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
CID 71501149
methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 56589210
2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
CID 71501310
methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 56589256
methyl (3R,4aR,5R,7R)-3-[2-(butylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 56589254
methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 71500477
2-[(3R,4aS,5S,7R)-5-cyclopropyl-4a-methoxycarbonyl-1-octyl-2-oxo-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
CID 71501481
methyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300074
N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate
CID 91528230
methyl (3S,4aS)-1-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300092
methyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71746843

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid (CID 71500970) is 2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid is COC(=O)[C@@]12C[C@H](CC(=O)O)C(=O)N(Cc3ccccc3)C1=C[C@@H](C(C)(C)C)O[C@H]2C.
What is the InChIKey of 2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid?
The InChIKey is NNUBMRKAYZFIFI-UJNGOAIISA-N. The full InChI is InChI=1S/C24H31NO6/c1-15-24(22(29)30-5)13-17(11-20(26)27)21(28)25(14-16-9-7-6-8-10-16)18(24)12-19(31-15)23(2,3)4/h6-10,12,15,17,19H,11,13-14H2,1-5H3,(H,26,27)/t15-,17-,19-,24+/m0/s1.
What are the key properties of 2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid?
2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid has a molecular weight of 429.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71500970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).