[(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

C24H29NO8 — CID 162254495

IUPAC[(2S)-1-phenylmethoxypropan-2-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)COCc2ccccc2)c1OCOC(C)=O
InChIInChI=1S/C24H29NO8/c1-16(24(28)33-17(2)13-30-14-19-8-6-5-7-9-19)12-20(27)22-23(32-15-31-18(3)26)21(29-4)10-11-25-22/h5-11,16-17H,12-15H2,1-4H3/t16-,17+/m1/s1
InChIKeyZYKLSZDAJWSXRO-SJORKVTESA-N
MW459.50 g/mol
LogP3.35
Rot. Bonds13

About [(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

[(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 162254495) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is [(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
PubChem CID162254495
Molecular FormulaC24H29NO8
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Name[(2S)-1-phenylmethoxypropan-2-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)COCc2ccccc2)c1OCOC(C)=O
InChIInChI=1S/C24H29NO8/c1-16(24(28)33-17(2)13-30-14-19-8-6-5-7-9-19)12-20(27)22-23(32-15-31-18(3)26)21(29-4)10-11-25-22/h5-11,16-17H,12-15H2,1-4H3/t16-,17+/m1/s1
InChIKeyZYKLSZDAJWSXRO-SJORKVTESA-N
XLogP3.35
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.35
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,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 158568006
[(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-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 147204665
[(2S)-1-propoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147944029
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159435766
[(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)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 146735479
[(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159649461
[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 153088425
[(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462834
[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147923201
(3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate
CID 121463006

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
The IUPAC name of [(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 162254495) is [(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
The canonical SMILES for [(2S)-1-phenylmethoxypropan-2-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)COCc2ccccc2)c1OCOC(C)=O.
What is the InChIKey of [(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
The InChIKey is ZYKLSZDAJWSXRO-SJORKVTESA-N. The full InChI is InChI=1S/C24H29NO8/c1-16(24(28)33-17(2)13-30-14-19-8-6-5-7-9-19)12-20(27)22-23(32-15-31-18(3)26)21(29-4)10-11-25-22/h5-11,16-17H,12-15H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of [(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
[(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 459.50 g/mol, XLogP of 3.35, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 162254495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).