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

C20H33NO7 — CID 22882404

IUPAC(2R)-3-[(4S,5S)-4-[[1-(carboxymethyl)cyclopropyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid
SMILESC[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1(CC(=O)O)CC1)C(=O)O
InChIInChI=1S/C20H33NO7/c1-12(16(24)25)9-14-13(10-20(7-8-20)11-15(22)23)21(19(5,6)27-14)17(26)28-18(2,3)4/h12-14H,7-11H2,1-6H3,(H,22,23)(H,24,25)/t12-,13+,14+/m1/s1
InChIKeyWDSZAQMBJVPNLX-RDBSUJKOSA-N
MW399.48 g/mol
LogP3.48
Rot. Bonds7

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

(2R)-3-[(4S,5S)-4-[[1-(carboxymethyl)cyclopropyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid (PubChem CID 22882404) has the molecular formula C20H33NO7 and a molecular weight of 399.48 g/mol. Its IUPAC name is (2R)-3-[(4S,5S)-4-[[1-(carboxymethyl)cyclopropyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4S,5S)-4-[[1-(carboxymethyl)cyclopropyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid
PubChem CID22882404
Molecular FormulaC20H33NO7
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Name(2R)-3-[(4S,5S)-4-[[1-(carboxymethyl)cyclopropyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid
SMILESC[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1(CC(=O)O)CC1)C(=O)O
InChIInChI=1S/C20H33NO7/c1-12(16(24)25)9-14-13(10-20(7-8-20)11-15(22)23)21(19(5,6)27-14)17(26)28-18(2,3)4/h12-14H,7-11H2,1-6H3,(H,22,23)(H,24,25)/t12-,13+,14+/m1/s1
InChIKeyWDSZAQMBJVPNLX-RDBSUJKOSA-N
XLogP3.48
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4S,5S)-4-[[1-(carboxymethyl)cyclopropyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[(4S,5S)-4-[[1-(carboxymethyl)cyclopropyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid (CID 22882404) is (2R)-3-[(4S,5S)-4-[[1-(carboxymethyl)cyclopropyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[(4S,5S)-4-[[1-(carboxymethyl)cyclopropyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[(4S,5S)-4-[[1-(carboxymethyl)cyclopropyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid is C[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1(CC(=O)O)CC1)C(=O)O.
What is the InChIKey of (2R)-3-[(4S,5S)-4-[[1-(carboxymethyl)cyclopropyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid?
The InChIKey is WDSZAQMBJVPNLX-RDBSUJKOSA-N. The full InChI is InChI=1S/C20H33NO7/c1-12(16(24)25)9-14-13(10-20(7-8-20)11-15(22)23)21(19(5,6)27-14)17(26)28-18(2,3)4/h12-14H,7-11H2,1-6H3,(H,22,23)(H,24,25)/t12-,13+,14+/m1/s1.
What are the key properties of (2R)-3-[(4S,5S)-4-[[1-(carboxymethyl)cyclopropyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid?
(2R)-3-[(4S,5S)-4-[[1-(carboxymethyl)cyclopropyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid has a molecular weight of 399.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4S,5S)-4-[[1-(carboxymethyl)cyclopropyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 22882404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).