(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one

C27H33NO5 — CID 135017109

IUPAC(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1)[C@H](O)[C@H]1C[C@@H]1COCc1ccccc1
InChIInChI=1S/C27H33NO5/c1-18(24(29)22-15-21(22)17-32-16-20-12-8-5-9-13-20)25(30)28-23(27(2,3)33-26(28)31)14-19-10-6-4-7-11-19/h4-13,18,21-24,29H,14-17H2,1-3H3/t18-,21+,22-,23-,24-/m0/s1
InChIKeyRCXJNNQWLUUQHO-GXWFBMCDSA-N
MW451.56 g/mol
LogP4.20
Rot. Bonds9

About (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 135017109) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID135017109
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1)[C@H](O)[C@H]1C[C@@H]1COCc1ccccc1
InChIInChI=1S/C27H33NO5/c1-18(24(29)22-15-21(22)17-32-16-20-12-8-5-9-13-20)25(30)28-23(27(2,3)33-26(28)31)14-19-10-6-4-7-11-19/h4-13,18,21-24,29H,14-17H2,1-3H3/t18-,21+,22-,23-,24-/m0/s1
InChIKeyRCXJNNQWLUUQHO-GXWFBMCDSA-N
XLogP4.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(4r,5s)-3-[(2r)-2-{(2s,2'r,4s,5s,5'r)-2,5'-Diethyl-5'-[(1s)-1-Hydroxyethyl]-4-Methyloctahydro-2,2'-Bifuran-5-Yl}butanoyl]-4-Methyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 56684134
(4R,5S)-3-{(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-{2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl}oxiran-2-yl]-3-hydroxy-4-methylpentanoyl}-4-methyl-5-phenyl-1,3-oxazolidin-2-one (non-preferred name)
CID 176541129
(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15238249
(4R)-4-benzyl-3-[(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 176430323
(4S)-3-[(3R)-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10731230
(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 11077752
(4R,5S)-4-methyl-5-phenyl-3-(3-phenyl-propionyl)oxazolidine-2-one
CID 13461718
(4S)-4-benzyl-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 15349603
(4R)-3-[(2R,3S,4S)-3,5-dihydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363114
(4R)-3-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363267
(4S)-4-benzyl-3-[(2R)-2-phenyl-3-phenylmethoxypropanoyl]-1,3-oxazolidin-2-one
CID 86714918

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 135017109) is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one is C[C@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1)[C@H](O)[C@H]1C[C@@H]1COCc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is RCXJNNQWLUUQHO-GXWFBMCDSA-N. The full InChI is InChI=1S/C27H33NO5/c1-18(24(29)22-15-21(22)17-32-16-20-12-8-5-9-13-20)25(30)28-23(27(2,3)33-26(28)31)14-19-10-6-4-7-11-19/h4-13,18,21-24,29H,14-17H2,1-3H3/t18-,21+,22-,23-,24-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 451.56 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 135017109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).