benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C29H30N2O6 — CID 66574427

IUPACbenzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H30N2O6/c1-29(2,3)37-28(33)30-22-14-15-23(25(16-22)34-17-20-10-6-4-7-11-20)26-31-24(19-35-26)27(32)36-18-21-12-8-5-9-13-21/h4-16,24H,17-19H2,1-3H3,(H,30,33)/t24-/m0/s1
InChIKeyIKFXSRHVZQMJPH-DEOSSOPVSA-N
MW502.57 g/mol
LogP5.50
Rot. Bonds8

About benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 66574427) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID66574427
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Namebenzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H30N2O6/c1-29(2,3)37-28(33)30-22-14-15-23(25(16-22)34-17-20-10-6-4-7-11-20)26-31-24(19-35-26)27(32)36-18-21-12-8-5-9-13-21/h4-16,24H,17-19H2,1-3H3,(H,30,33)/t24-/m0/s1
InChIKeyIKFXSRHVZQMJPH-DEOSSOPVSA-N
XLogP5.50
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane
CID 157346143
benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201175
tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane
CID 154664763
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate
CID 10765971

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 66574427) is benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is CC(C)(C)OC(=O)Nc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)c(OCc2ccccc2)c1.
What is the InChIKey of benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is IKFXSRHVZQMJPH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-29(2,3)37-28(33)30-22-14-15-23(25(16-22)34-17-20-10-6-4-7-11-20)26-31-24(19-35-26)27(32)36-18-21-12-8-5-9-13-21/h4-16,24H,17-19H2,1-3H3,(H,30,33)/t24-/m0/s1.
What are the key properties of benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 66574427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).