(2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid

C28H37NO6 — CID 67908555

IUPAC(2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid
SMILESCOc1ccc(C[C@@H](C)C(=O)O)cc1[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C28H37NO6/c1-18(25(30)31)15-20-13-14-23(33-7)21(16-20)24-22(17-19-11-9-8-10-12-19)29(28(5,6)34-24)26(32)35-27(2,3)4/h8-14,16,18,22,24H,15,17H2,1-7H3,(H,30,31)/t18-,22+,24+/m1/s1
InChIKeyICXHUGINSRDWBD-OUOWLKGYSA-N
MW483.61 g/mol
LogP5.61
Rot. Bonds7

About (2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid

(2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid (PubChem CID 67908555) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is (2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid
PubChem CID67908555
Molecular FormulaC28H37NO6
Molecular Weight483.61 g/mol
Exact Mass483.26
IUPAC Name(2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid
SMILESCOc1ccc(C[C@@H](C)C(=O)O)cc1[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C28H37NO6/c1-18(25(30)31)15-20-13-14-23(33-7)21(16-20)24-22(17-19-11-9-8-10-12-19)29(28(5,6)34-24)26(32)35-27(2,3)4/h8-14,16,18,22,24H,15,17H2,1-7H3,(H,30,31)/t18-,22+,24+/m1/s1
InChIKeyICXHUGINSRDWBD-OUOWLKGYSA-N
XLogP5.61
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
(E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid
CID 10412196
tert-butyl 4-benzyl-5-(4-methoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70034626
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
5-[(4R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid
CID 70399400
tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-formyl-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10095248
3-(3-cyclohexyl-4-methoxyphenyl)-2-methylpropanoic acid
CID 117442816
(2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid
CID 11327845
tert-butyl 4-benzyl-5-(4-ethoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70035103
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
tert-butyl (4R,5S)-4-benzyl-2,2-dimethyl-5-[4-(2-oxo-1-pyridinyl)butanoyl]-1,3-oxazolidine-3-carboxylate
CID 70240794

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid (CID 67908555) is (2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid is COc1ccc(C[C@@H](C)C(=O)O)cc1[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1.
What is the InChIKey of (2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid?
The InChIKey is ICXHUGINSRDWBD-OUOWLKGYSA-N. The full InChI is InChI=1S/C28H37NO6/c1-18(25(30)31)15-20-13-14-23(33-7)21(16-20)24-22(17-19-11-9-8-10-12-19)29(28(5,6)34-24)26(32)35-27(2,3)4/h8-14,16,18,22,24H,15,17H2,1-7H3,(H,30,31)/t18-,22+,24+/m1/s1.
What are the key properties of (2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid?
(2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid has a molecular weight of 483.61 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 67908555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).