(4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C28H29NO3 — CID 10906067

IUPAC(4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)[C@H](C)Cc2ccccc2)C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO3/c1-20(2)25-28(23-15-9-5-10-16-23,24-17-11-6-12-18-24)32-27(31)29(25)26(30)21(3)19-22-13-7-4-8-14-22/h4-18,20-21,25H,19H2,1-3H3/t21-,25+/m1/s1
InChIKeyVDJVOOTVRQCTOH-BWKNWUBXSA-N
MW427.54 g/mol
LogP5.81
Rot. Bonds6

About (4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10906067) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10906067
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)[C@H](C)Cc2ccccc2)C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO3/c1-20(2)25-28(23-15-9-5-10-16-23,24-17-11-6-12-18-24)32-27(31)29(25)26(30)21(3)19-22-13-7-4-8-14-22/h4-18,20-21,25H,19H2,1-3H3/t21-,25+/m1/s1
InChIKeyVDJVOOTVRQCTOH-BWKNWUBXSA-N
XLogP5.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Carbamic acid, [1-[[(3S,4S)-1-(cyclopentylcarbonyl)-4-phenyl-3-pyrrolidinyl]methyl]-4-piperidinyl]ethyl-, phenylmethyl ester
CID 490017
[1-((3S,4S)-1-Cyclohexanecarbonyl-4-phenyl-pyrrolidin-3-ylmethyl)-piperidin-4-yl]-ethyl-carbamic acid benzyl ester
CID 490016
Tarocin A
CID 118797938
US11141410, Example 67
CID 129273416
5-Ethyl-3-methyl-5-phenyl-1,3-oxazolidine-2,4-dione
CID 12488718
3-(1-Benzyl-piperidin-4-yl)-5,5-diphenyl-oxazolidin-2-one
CID 16124710
7-[3-(4-Fluorophenyl)propanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 44560591
7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 44560593
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(4-naphthalen-1-ylbutanoyl)-1,3-oxazolidin-2-one
CID 137658692
3-Pyrrolidinol, 2-methyl-1-phenethyl-3-phenyl-, propionate (ester)
CID 3053132
(4S)-5,5-Diphenyl-4-(propan-2-yl)-1,3-oxazolidin-2-one
CID 9838646
Acetic acid, phenyl-, alpha-((N-cyclohexyl-N-(phenylacetamido))methyl)benzyl ester
CID 38066

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10906067) is (4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H]1N(C(=O)[C@H](C)Cc2ccccc2)C(=O)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is VDJVOOTVRQCTOH-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H29NO3/c1-20(2)25-28(23-15-9-5-10-16-23,24-17-11-6-12-18-24)32-27(31)29(25)26(30)21(3)19-22-13-7-4-8-14-22/h4-18,20-21,25H,19H2,1-3H3/t21-,25+/m1/s1.
What are the key properties of (4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 427.54 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10906067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).