benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C27H30N2O5 — CID 11733270

IUPACbenzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C27H30N2O5/c1-32-24-14-13-21(18-25(24)33-2)15-16-28-26(30)23(17-20-9-5-3-6-10-20)29-27(31)34-19-22-11-7-4-8-12-22/h3-14,18,23H,15-17,19H2,1-2H3,(H,28,30)(H,29,31)/t23-/m0/s1
InChIKeyOSNAKNVRYBXVPL-QHCPKHFHSA-N
MW462.55 g/mol
LogP3.90
Rot. Bonds11

About benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 11733270) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID11733270
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Namebenzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C27H30N2O5/c1-32-24-14-13-21(18-25(24)33-2)15-16-28-26(30)23(17-20-9-5-3-6-10-20)29-27(31)34-19-22-11-7-4-8-12-22/h3-14,18,23H,15-17,19H2,1-2H3,(H,28,30)(H,29,31)/t23-/m0/s1
InChIKeyOSNAKNVRYBXVPL-QHCPKHFHSA-N
XLogP3.90
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-2-(phenylcarbamoylamino)propanamide
CID 42704104
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898
benzyl N-[1-[2-(3-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46539126
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 42704114
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
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 4679001
benzyl N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18287386
benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
CID 126343835
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
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
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538195

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 11733270) is benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is OSNAKNVRYBXVPL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-32-24-14-13-21(18-25(24)33-2)15-16-28-26(30)23(17-20-9-5-3-6-10-20)29-27(31)34-19-22-11-7-4-8-12-22/h3-14,18,23H,15-17,19H2,1-2H3,(H,28,30)(H,29,31)/t23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11733270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).