(4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C22H33NO5 — CID 10430561

IUPAC(4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H](C[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C)OCc1ccccc1
InChIInChI=1S/C22H33NO5/c1-14(2)18-13-28-22(26)23(18)21(25)16(5)19(24)11-20(15(3)4)27-12-17-9-7-6-8-10-17/h6-10,14-16,18-20,24H,11-13H2,1-5H3/t16-,18+,19+,20-/m0/s1
InChIKeyFKCVAAADGJZURC-NBYUQASBSA-N
MW391.51 g/mol
LogP3.62
Rot. Bonds9

About (4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10430561) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10430561
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H](C[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C)OCc1ccccc1
InChIInChI=1S/C22H33NO5/c1-14(2)18-13-28-22(26)23(18)21(25)16(5)19(24)11-20(15(3)4)27-12-17-9-7-6-8-10-17/h6-10,14-16,18-20,24H,11-13H2,1-5H3/t16-,18+,19+,20-/m0/s1
InChIKeyFKCVAAADGJZURC-NBYUQASBSA-N
XLogP3.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
Lansimide 3
CID 85584195
tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 24789373
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(3S,4R,5S)-3-hydroxy-5-[(R)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 127037987
(3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 127040411
(3S,4S,5R)-3-hydroxy-5-[(R)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 127040412
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
N-Cbz-cis-4-Hydroxy-L-proline methyl ester
CID 688413

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10430561) is (4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H](C[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C)OCc1ccccc1.
What is the InChIKey of (4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is FKCVAAADGJZURC-NBYUQASBSA-N. The full InChI is InChI=1S/C22H33NO5/c1-14(2)18-13-28-22(26)23(18)21(25)16(5)19(24)11-20(15(3)4)27-12-17-9-7-6-8-10-17/h6-10,14-16,18-20,24H,11-13H2,1-5H3/t16-,18+,19+,20-/m0/s1.
What are the key properties of (4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 391.51 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3R,5S)-3-hydroxy-2,6-dimethyl-5-phenylmethoxyheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10430561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).