sodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate

C21H30NNaO6 — CID 58291156

IUPACsodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate
SMILESCOc1ccc(C2O[C@@H](C(=O)[O-])[C@H](CC(C)C)N2C(=O)OC(C)(C)C)c(C)c1.[Na+]
InChIInChI=1S/C21H31NO6.Na/c1-12(2)10-16-17(19(23)24)27-18(22(16)20(25)28-21(4,5)6)15-9-8-14(26-7)11-13(15)3;/h8-9,11-12,16-18H,10H2,1-7H3,(H,23,24);/q;+1/p-1/t16-,17+,18?;/m0./s1
InChIKeyJEGJNHIDSHQELA-NMVUSRFUSA-M
MW415.46 g/mol
LogP-0.19
Rot. Bonds5

About sodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate

sodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate (PubChem CID 58291156) has the molecular formula C21H30NNaO6 and a molecular weight of 415.46 g/mol. Its IUPAC name is sodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namesodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate
PubChem CID58291156
Molecular FormulaC21H30NNaO6
Molecular Weight415.46 g/mol
Exact Mass415.20
IUPAC Namesodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate
SMILESCOc1ccc(C2O[C@@H](C(=O)[O-])[C@H](CC(C)C)N2C(=O)OC(C)(C)C)c(C)c1.[Na+]
InChIInChI=1S/C21H31NO6.Na/c1-12(2)10-16-17(19(23)24)27-18(22(16)20(25)28-21(4,5)6)15-9-8-14(26-7)11-13(15)3;/h8-9,11-12,16-18H,10H2,1-7H3,(H,23,24);/q;+1/p-1/t16-,17+,18?;/m0./s1
InChIKeyJEGJNHIDSHQELA-NMVUSRFUSA-M
XLogP-0.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate?
The IUPAC name of sodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate (CID 58291156) is sodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for sodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for sodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate is COc1ccc(C2O[C@@H](C(=O)[O-])[C@H](CC(C)C)N2C(=O)OC(C)(C)C)c(C)c1.[Na+].
What is the InChIKey of sodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate?
The InChIKey is JEGJNHIDSHQELA-NMVUSRFUSA-M. The full InChI is InChI=1S/C21H31NO6.Na/c1-12(2)10-16-17(19(23)24)27-18(22(16)20(25)28-21(4,5)6)15-9-8-14(26-7)11-13(15)3;/h8-9,11-12,16-18H,10H2,1-7H3,(H,23,24);/q;+1/p-1/t16-,17+,18?;/m0./s1.
What are the key properties of sodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate?
sodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate has a molecular weight of 415.46 g/mol, XLogP of -0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 58291156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).