(3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid

C19H25NO5 — CID 70989439

IUPAC(3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid
SMILESCC[C@H](C)C[C@@H](CC(=O)O)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C19H25NO5/c1-4-12(2)10-15(11-16(21)22)18(23)20-13(3)17(25-19(20)24)14-8-6-5-7-9-14/h5-9,12-13,15,17H,4,10-11H2,1-3H3,(H,21,22)/t12-,13+,15-,17+/m0/s1
InChIKeyAJUMSMKOGYTHFR-UICACZKSSA-N
MW347.41 g/mol
LogP3.62
Rot. Bonds7

About (3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid

(3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid (PubChem CID 70989439) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid.

Molecular Properties

Compound Name(3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid
PubChem CID70989439
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid
SMILESCC[C@H](C)C[C@@H](CC(=O)O)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C19H25NO5/c1-4-12(2)10-15(11-16(21)22)18(23)20-13(3)17(25-19(20)24)14-8-6-5-7-9-14/h5-9,12-13,15,17H,4,10-11H2,1-3H3,(H,21,22)/t12-,13+,15-,17+/m0/s1
InChIKeyAJUMSMKOGYTHFR-UICACZKSSA-N
XLogP3.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10469525
(4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 57040880
(4R,5S)-4-methyl-3-[(2R)-2-methylheptanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 69090577
3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile
CID 118499354
(4R,5R)-4-methyl-5-phenyl-3-[(2R,4R)-2,4,8-trimethylnonanoyl]-1,3-oxazolidin-2-one
CID 91025395
4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one
CID 14470147
(4R,5S)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 12684921
(4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 139070120
(4S,5R)-4-methyl-3-[(3R)-4-methyl-3-phenylpentanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 102352854
2-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl)octanoic acid
CID 142774649
(4S,5R)-3-[(2S)-2-fluoro-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055387
(4R,5S)-3-[(2R)-2-hydroxypent-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 13461729

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid?
The IUPAC name of (3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid (CID 70989439) is (3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid.
What is the SMILES notation for (3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid?
The canonical SMILES for (3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid is CC[C@H](C)C[C@@H](CC(=O)O)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid?
The InChIKey is AJUMSMKOGYTHFR-UICACZKSSA-N. The full InChI is InChI=1S/C19H25NO5/c1-4-12(2)10-15(11-16(21)22)18(23)20-13(3)17(25-19(20)24)14-8-6-5-7-9-14/h5-9,12-13,15,17H,4,10-11H2,1-3H3,(H,21,22)/t12-,13+,15-,17+/m0/s1.
What are the key properties of (3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid?
(3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid has a molecular weight of 347.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid is sourced from PubChem (CID 70989439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).