acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one

C28H35NO8 — CID 162336899

IUPACacetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one
SMILESCC(=O)O.COc1ccc([C@@H]2CN(C(=O)[C@@H](O)CO)C[C@@]2(C)[C@@H](C)O)cc1OCC#Cc1ccccc1
InChIInChI=1S/C26H31NO6.C2H4O2/c1-18(29)26(2)17-27(25(31)22(30)16-28)15-21(26)20-11-12-23(32-3)24(14-20)33-13-7-10-19-8-5-4-6-9-19;1-2(3)4/h4-6,8-9,11-12,14,18,21-22,28-30H,13,15-17H2,1-3H3;1H3,(H,3,4)/t18-,21+,22+,26+;/m1./s1
InChIKeyYZGLHHRDGOQVSU-OQQREEFCSA-N
MW513.59 g/mol
LogP1.88
Rot. Bonds7

About acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one

acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 162336899) has the molecular formula C28H35NO8 and a molecular weight of 513.59 g/mol. Its IUPAC name is acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Nameacetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one
PubChem CID162336899
Molecular FormulaC28H35NO8
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Nameacetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one
SMILESCC(=O)O.COc1ccc([C@@H]2CN(C(=O)[C@@H](O)CO)C[C@@]2(C)[C@@H](C)O)cc1OCC#Cc1ccccc1
InChIInChI=1S/C26H31NO6.C2H4O2/c1-18(29)26(2)17-27(25(31)22(30)16-28)15-21(26)20-11-12-23(32-3)24(14-20)33-13-7-10-19-8-5-4-6-9-19;1-2(3)4/h4-6,8-9,11-12,14,18,21-22,28-30H,13,15-17H2,1-3H3;1H3,(H,3,4)/t18-,21+,22+,26+;/m1./s1
InChIKeyYZGLHHRDGOQVSU-OQQREEFCSA-N
XLogP1.88
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one (CID 162336899) is acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one is CC(=O)O.COc1ccc([C@@H]2CN(C(=O)[C@@H](O)CO)C[C@@]2(C)[C@@H](C)O)cc1OCC#Cc1ccccc1.
What is the InChIKey of acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is YZGLHHRDGOQVSU-OQQREEFCSA-N. The full InChI is InChI=1S/C26H31NO6.C2H4O2/c1-18(29)26(2)17-27(25(31)22(30)16-28)15-21(26)20-11-12-23(32-3)24(14-20)33-13-7-10-19-8-5-4-6-9-19;1-2(3)4/h4-6,8-9,11-12,14,18,21-22,28-30H,13,15-17H2,1-3H3;1H3,(H,3,4)/t18-,21+,22+,26+;/m1./s1.
What are the key properties of acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one?
acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 513.59 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 162336899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).