(2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid

C22H29F2NO6 — CID 67316915

IUPAC(2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid
SMILESC=CCO[C@@H]1C[C@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H29F2NO6/c1-5-6-30-16-11-18(25(12-16)21(29)31-22(2,3)4)19(26)17(20(27)28)9-13-7-14(23)10-15(24)8-13/h5,7-8,10,16-19,26H,1,6,9,11-12H2,2-4H3,(H,27,28)/t16-,17+,18-,19+/m1/s1
InChIKeyWPMPSIGXCBRTKA-HCXYKTFWSA-N
MW441.47 g/mol
LogP3.15
Rot. Bonds8

About (2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid

(2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid (PubChem CID 67316915) has the molecular formula C22H29F2NO6 and a molecular weight of 441.47 g/mol. Its IUPAC name is (2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid
PubChem CID67316915
Molecular FormulaC22H29F2NO6
Molecular Weight441.47 g/mol
Exact Mass441.20
IUPAC Name(2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid
SMILESC=CCO[C@@H]1C[C@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H29F2NO6/c1-5-6-30-16-11-18(25(12-16)21(29)31-22(2,3)4)19(26)17(20(27)28)9-13-7-14(23)10-15(24)8-13/h5,7-8,10,16-19,26H,1,6,9,11-12H2,2-4H3,(H,27,28)/t16-,17+,18-,19+/m1/s1
InChIKeyWPMPSIGXCBRTKA-HCXYKTFWSA-N
XLogP3.15
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid?
The IUPAC name of (2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid (CID 67316915) is (2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid?
The canonical SMILES for (2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid is C=CCO[C@@H]1C[C@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid?
The InChIKey is WPMPSIGXCBRTKA-HCXYKTFWSA-N. The full InChI is InChI=1S/C22H29F2NO6/c1-5-6-30-16-11-18(25(12-16)21(29)31-22(2,3)4)19(26)17(20(27)28)9-13-7-14(23)10-15(24)8-13/h5,7-8,10,16-19,26H,1,6,9,11-12H2,2-4H3,(H,27,28)/t16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid?
(2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid has a molecular weight of 441.47 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 67316915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).