sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate

C24H22N3NaO9 — CID 67906295

IUPACsodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
SMILESO=C1CCC(C(=O)[O-])(N2OC[C@H](N(C(=O)CNC(=O)OCc3ccccc3)c3ccccc3)C2=O)O1.[Na+]
InChIInChI=1S/C24H23N3O9.Na/c28-19(13-25-23(33)34-14-16-7-3-1-4-8-16)26(17-9-5-2-6-10-17)18-15-35-27(21(18)30)24(22(31)32)12-11-20(29)36-24;/h1-10,18H,11-15H2,(H,25,33)(H,31,32);/q;+1/p-1/t18-,24?;/m0./s1
InChIKeyGLIBIZBCUXCGAV-SOEFFUQBSA-M
MW519.44 g/mol
LogP-3.12
Rot. Bonds8

About sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate

sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate (PubChem CID 67906295) has the molecular formula C24H22N3NaO9 and a molecular weight of 519.44 g/mol. Its IUPAC name is sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate.

Molecular Properties

Compound Namesodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
PubChem CID67906295
Molecular FormulaC24H22N3NaO9
Molecular Weight519.44 g/mol
Exact Mass519.13
IUPAC Namesodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
SMILESO=C1CCC(C(=O)[O-])(N2OC[C@H](N(C(=O)CNC(=O)OCc3ccccc3)c3ccccc3)C2=O)O1.[Na+]
InChIInChI=1S/C24H23N3O9.Na/c28-19(13-25-23(33)34-14-16-7-3-1-4-8-16)26(17-9-5-2-6-10-17)18-15-35-27(21(18)30)24(22(31)32)12-11-20(29)36-24;/h1-10,18H,11-15H2,(H,25,33)(H,31,32);/q;+1/p-1/t18-,24?;/m0./s1
InChIKeyGLIBIZBCUXCGAV-SOEFFUQBSA-M
XLogP-3.12
TPSA154.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 5-3.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

sodium 2-[(4S)-4-(N-acetyl-2-hydroxyanilino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67906057
benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67905990
benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 14095994
(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 14798654
benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67905971
sodium 2-[(4S)-4-(2-methylpropoxycarbonylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67905968
5-oxo-2-[(4S)-3-oxo-4-[(2-phenylacetyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylic acid
CID 14164552
(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate
CID 70428953
methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate
CID 67901966
sodium 2-[(4S)-4-[[2-(4-chlorophenyl)-2-hydroxyacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 23696152
2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
CID 70865153
2-[(4S)-4-(dimethylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
CID 14096184

Frequently Asked Questions

What is the IUPAC name of sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The IUPAC name of sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate (CID 67906295) is sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate.
What is the SMILES notation for sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The canonical SMILES for sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate is O=C1CCC(C(=O)[O-])(N2OC[C@H](N(C(=O)CNC(=O)OCc3ccccc3)c3ccccc3)C2=O)O1.[Na+].
What is the InChIKey of sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The InChIKey is GLIBIZBCUXCGAV-SOEFFUQBSA-M. The full InChI is InChI=1S/C24H23N3O9.Na/c28-19(13-25-23(33)34-14-16-7-3-1-4-8-16)26(17-9-5-2-6-10-17)18-15-35-27(21(18)30)24(22(31)32)12-11-20(29)36-24;/h1-10,18H,11-15H2,(H,25,33)(H,31,32);/q;+1/p-1/t18-,24?;/m0./s1.
What are the key properties of sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate has a molecular weight of 519.44 g/mol, XLogP of -3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate is sourced from PubChem (CID 67906295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).