benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate

C33H32N2O6 — CID 126343835

IUPACbenzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
SMILESO=C(N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)NCCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H32N2O6/c36-31(34-21-20-25-10-4-1-5-11-25)30(35-32(37)39-23-27-12-6-2-7-13-27)22-26-16-18-29(19-17-26)41-33(38)40-24-28-14-8-3-9-15-28/h1-19,30H,20-24H2,(H,34,36)(H,35,37)/t30-/m0/s1
InChIKeyYMJMROWRKMFRPO-PMERELPUSA-N
MW552.63 g/mol
LogP5.60
Rot. Bonds12

About benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate

benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate (PubChem CID 126343835) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate.

Molecular Properties

Compound Namebenzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
PubChem CID126343835
Molecular FormulaC33H32N2O6
Molecular Weight552.63 g/mol
Exact Mass552.23
IUPAC Namebenzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
SMILESO=C(N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)NCCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H32N2O6/c36-31(34-21-20-25-10-4-1-5-11-25)30(35-32(37)39-23-27-12-6-2-7-13-27)22-26-16-18-29(19-17-26)41-33(38)40-24-28-14-8-3-9-15-28/h1-19,30H,20-24H2,(H,34,36)(H,35,37)/t30-/m0/s1
InChIKeyYMJMROWRKMFRPO-PMERELPUSA-N
XLogP5.60
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
CID 15719313
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270
benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
CID 126005918
benzyl N-[1-[2-(3-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46539126
benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
CID 54181079
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903

Frequently Asked Questions

What is the IUPAC name of benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate?
The IUPAC name of benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate (CID 126343835) is benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate.
What is the SMILES notation for benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate?
The canonical SMILES for benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate is O=C(N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)NCCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate?
The InChIKey is YMJMROWRKMFRPO-PMERELPUSA-N. The full InChI is InChI=1S/C33H32N2O6/c36-31(34-21-20-25-10-4-1-5-11-25)30(35-32(37)39-23-27-12-6-2-7-13-27)22-26-16-18-29(19-17-26)41-33(38)40-24-28-14-8-3-9-15-28/h1-19,30H,20-24H2,(H,34,36)(H,35,37)/t30-/m0/s1.
What are the key properties of benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate?
benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate has a molecular weight of 552.63 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate is sourced from PubChem (CID 126343835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).