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

C17H31NO5 — CID 11198274

IUPAC(2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid
SMILESCC(C)[C@H]1[C@@H](C[C@@H](C)C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-10(2)13-12(9-11(3)14(19)20)22-17(7,8)18(13)15(21)23-16(4,5)6/h10-13H,9H2,1-8H3,(H,19,20)/t11-,12-,13+/m1/s1
InChIKeyBSBLMKAEQOWIBO-UPJWGTAASA-N
MW329.44 g/mol
LogP3.49
Rot. Bonds4

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

(2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid (PubChem CID 11198274) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is (2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid
PubChem CID11198274
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Name(2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid
SMILESCC(C)[C@H]1[C@@H](C[C@@H](C)C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-10(2)13-12(9-11(3)14(19)20)22-17(7,8)18(13)15(21)23-16(4,5)6/h10-13H,9H2,1-8H3,(H,19,20)/t11-,12-,13+/m1/s1
InChIKeyBSBLMKAEQOWIBO-UPJWGTAASA-N
XLogP3.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid
CID 14237856
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
tert-butyl (4S,5S)-5-(cyanomethyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11472003
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2S)-2-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139646157
3-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-methylpentanoic acid
CID 57180894
5-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 140903609
2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 140879292
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
(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 (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14424783

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid (CID 11198274) is (2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid is CC(C)[C@H]1[C@@H](C[C@@H](C)C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid?
The InChIKey is BSBLMKAEQOWIBO-UPJWGTAASA-N. The full InChI is InChI=1S/C17H31NO5/c1-10(2)13-12(9-11(3)14(19)20)22-17(7,8)18(13)15(21)23-16(4,5)6/h10-13H,9H2,1-8H3,(H,19,20)/t11-,12-,13+/m1/s1.
What are the key properties of (2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid?
(2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid has a molecular weight of 329.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 11198274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).