tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate

C32H36N2O6 — CID 139681259

IUPACtert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)O[C@@H](C[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C32H36N2O6/c1-32(2,3)40-31(37)34-27(20-24-15-9-5-10-16-24)28(39-30(34)36)21-26(19-23-13-7-4-8-14-23)33-29(35)38-22-25-17-11-6-12-18-25/h4-18,26-28H,19-22H2,1-3H3,(H,33,35)/t26-,27-,28-/m0/s1
InChIKeyJWXHVXMETVUWIX-KCHLEUMXSA-N
MW544.65 g/mol
LogP6.28
Rot. Bonds9

About tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 139681259) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate
PubChem CID139681259
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Nametert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)O[C@@H](C[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C32H36N2O6/c1-32(2,3)40-31(37)34-27(20-24-15-9-5-10-16-24)28(39-30(34)36)21-26(19-23-13-7-4-8-14-23)33-29(35)38-22-25-17-11-6-12-18-25/h4-18,26-28H,19-22H2,1-3H3,(H,33,35)/t26-,27-,28-/m0/s1
InChIKeyJWXHVXMETVUWIX-KCHLEUMXSA-N
XLogP6.28
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
benzyl (4S,5S)-2,2-dimethyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[(4-pyridin-4-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 67406356
tert-butyl N-[(2R)-1-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-phenylpropan-2-yl]carbamate
CID 66874693
4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 10806707
tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 10949461
tert-butyl (4R)-2-oxo-4-(phenylmethoxycarbonylamino)-1,3-oxazolidine-3-carboxylate
CID 10759288
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate
CID 11048169
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate (CID 139681259) is tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)O[C@@H](C[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is JWXHVXMETVUWIX-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-32(2,3)40-31(37)34-27(20-24-15-9-5-10-16-24)28(39-30(34)36)21-26(19-23-13-7-4-8-14-23)33-29(35)38-22-25-17-11-6-12-18-25/h4-18,26-28H,19-22H2,1-3H3,(H,33,35)/t26-,27-,28-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 139681259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).