[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

C26H33NO8 — CID 158568006

IUPAC[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C(C)C)[C@@H](C)Oc2ccccc2)c1OCOC(C)=O
InChIInChI=1S/C26H33NO8/c1-16(2)24(18(4)34-20-10-8-7-9-11-20)35-26(30)17(3)14-21(29)23-25(33-15-32-19(5)28)22(31-6)12-13-27-23/h7-13,16-18,24H,14-15H2,1-6H3/t17-,18-,24+/m1/s1
InChIKeyHRSKLSKBBDMBMN-GGUMNFRJSA-N
MW487.55 g/mol
LogP4.23
Rot. Bonds13

About [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 158568006) has the molecular formula C26H33NO8 and a molecular weight of 487.55 g/mol. Its IUPAC name is [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
PubChem CID158568006
Molecular FormulaC26H33NO8
Molecular Weight487.55 g/mol
Exact Mass487.22
IUPAC Name[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C(C)C)[C@@H](C)Oc2ccccc2)c1OCOC(C)=O
InChIInChI=1S/C26H33NO8/c1-16(2)24(18(4)34-20-10-8-7-9-11-20)35-26(30)17(3)14-21(29)23-25(33-15-32-19(5)28)22(31-6)12-13-27-23/h7-13,16-18,24H,14-15H2,1-6H3/t17-,18-,24+/m1/s1
InChIKeyHRSKLSKBBDMBMN-GGUMNFRJSA-N
XLogP4.23
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 147310285
[(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 160794054
[(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 162254495
[(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158501662
[(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159649461
[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159011536
[(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 146735479
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159435766
[(2S)-2-(3-chlorophenoxy)-4-methylpentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 137445004
[(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 147204665
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 137445027
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462451

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
The IUPAC name of [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 158568006) is [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
The canonical SMILES for [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C(C)C)[C@@H](C)Oc2ccccc2)c1OCOC(C)=O.
What is the InChIKey of [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
The InChIKey is HRSKLSKBBDMBMN-GGUMNFRJSA-N. The full InChI is InChI=1S/C26H33NO8/c1-16(2)24(18(4)34-20-10-8-7-9-11-20)35-26(30)17(3)14-21(29)23-25(33-15-32-19(5)28)22(31-6)12-13-27-23/h7-13,16-18,24H,14-15H2,1-6H3/t17-,18-,24+/m1/s1.
What are the key properties of [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 487.55 g/mol, XLogP of 4.23, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 158568006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).