(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one

C28H29NO6 — CID 11576507

IUPAC(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
SMILESCOc1cc([C@@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C28H29NO6/c1-19(27(31)29-23(18-35-28(29)32)15-20-9-5-3-6-10-20)26(30)22-13-14-24(25(16-22)33-2)34-17-21-11-7-4-8-12-21/h3-14,16,19,23,26,30H,15,17-18H2,1-2H3/t19-,23+,26+/m1/s1
InChIKeyLJNWKJVEWXCPTE-BLFHIAQRSA-N
MW475.54 g/mol
LogP4.53
Rot. Bonds9

About (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 11576507) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
PubChem CID11576507
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
SMILESCOc1cc([C@@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C28H29NO6/c1-19(27(31)29-23(18-35-28(29)32)15-20-9-5-3-6-10-20)26(30)22-13-14-24(25(16-22)33-2)34-17-21-11-7-4-8-12-21/h3-14,16,19,23,26,30H,15,17-18H2,1-2H3/t19-,23+,26+/m1/s1
InChIKeyLJNWKJVEWXCPTE-BLFHIAQRSA-N
XLogP4.53
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
4-benzyl-3-[(2R)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 134834760
(4S)-4-benzyl-3-[2-(4-methoxy-3-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one
CID 15180731
(4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one
CID 11017005
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
benzyl 5-[(2S)-2-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)butyl]-2-methoxybenzoate
CID 23553060
(4R)-4-benzyl-3-[(E,2S,3S)-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11266657
(4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one
CID 10026542
(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 57409325
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
benzyl (2S,3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methyl-5-phenylpentanoate
CID 10323107
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
CID 158224516

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one (CID 11576507) is (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one is COc1cc([C@@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is LJNWKJVEWXCPTE-BLFHIAQRSA-N. The full InChI is InChI=1S/C28H29NO6/c1-19(27(31)29-23(18-35-28(29)32)15-20-9-5-3-6-10-20)26(30)22-13-14-24(25(16-22)33-2)34-17-21-11-7-4-8-12-21/h3-14,16,19,23,26,30H,15,17-18H2,1-2H3/t19-,23+,26+/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 475.54 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11576507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).