[3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid

C33H38N2O7 — CID 67304813

IUPAC[3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid
SMILESCCO[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc(-c2cccc(CN(C(=O)O)C(C)(C)C)c2)cc1
InChIInChI=1S/C33H38N2O7/c1-5-41-29(30(37)35-27(21-42-32(35)40)19-22-10-7-6-8-11-22)28(36)25-16-14-24(15-17-25)26-13-9-12-23(18-26)20-34(31(38)39)33(2,3)4/h6-18,27-29,36H,5,19-21H2,1-4H3,(H,38,39)/t27-,28+,29-/m0/s1
InChIKeyGDEYQWXODPTFCF-NHKHRBQYSA-N
MW574.67 g/mol
LogP5.66
Rot. Bonds10

About [3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid

[3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid (PubChem CID 67304813) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is [3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid
PubChem CID67304813
Molecular FormulaC33H38N2O7
Molecular Weight574.67 g/mol
Exact Mass574.27
IUPAC Name[3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid
SMILESCCO[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc(-c2cccc(CN(C(=O)O)C(C)(C)C)c2)cc1
InChIInChI=1S/C33H38N2O7/c1-5-41-29(30(37)35-27(21-42-32(35)40)19-22-10-7-6-8-11-22)28(36)25-16-14-24(15-17-25)26-13-9-12-23(18-26)20-34(31(38)39)33(2,3)4/h6-18,27-29,36H,5,19-21H2,1-4H3,(H,38,39)/t27-,28+,29-/m0/s1
InChIKeyGDEYQWXODPTFCF-NHKHRBQYSA-N
XLogP5.66
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid with MolForge

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Related Compounds

[1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid
CID 67304808
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 68773458
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-phenylmethoxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 11222755
(4R)-4-benzyl-3-[(2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-2-phenylmethoxyoct-7-enoyl]-1,3-oxazolidin-2-one
CID 11365094
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
CID 59061299
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione
CID 102516311
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid (CID 67304813) is [3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid is CCO[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc(-c2cccc(CN(C(=O)O)C(C)(C)C)c2)cc1.
What is the InChIKey of [3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid?
The InChIKey is GDEYQWXODPTFCF-NHKHRBQYSA-N. The full InChI is InChI=1S/C33H38N2O7/c1-5-41-29(30(37)35-27(21-42-32(35)40)19-22-10-7-6-8-11-22)28(36)25-16-14-24(15-17-25)26-13-9-12-23(18-26)20-34(31(38)39)33(2,3)4/h6-18,27-29,36H,5,19-21H2,1-4H3,(H,38,39)/t27-,28+,29-/m0/s1.
What are the key properties of [3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid?
[3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid has a molecular weight of 574.67 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 67304813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).