benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate

C36H38N2O4 — CID 101163774

IUPACbenzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1)NC/C=C\CN[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H38N2O4/c39-35(41-27-31-19-9-3-10-20-31)33(25-29-15-5-1-6-16-29)37-23-13-14-24-38-34(26-30-17-7-2-8-18-30)36(40)42-28-32-21-11-4-12-22-32/h1-22,33-34,37-38H,23-28H2/b14-13-/t33-,34-/m0/s1
InChIKeyLUFDFVUBTSVIOF-XLEBCTGCSA-N
MW562.71 g/mol
LogP5.43
Rot. Bonds16

About benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate (PubChem CID 101163774) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
PubChem CID101163774
Molecular FormulaC36H38N2O4
Molecular Weight562.71 g/mol
Exact Mass562.28
IUPAC Namebenzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1)NC/C=C\CN[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H38N2O4/c39-35(41-27-31-19-9-3-10-20-31)33(25-29-15-5-1-6-16-29)37-23-13-14-24-38-34(26-30-17-7-2-8-18-30)36(40)42-28-32-21-11-4-12-22-32/h1-22,33-34,37-38H,23-28H2/b14-13-/t33-,34-/m0/s1
InChIKeyLUFDFVUBTSVIOF-XLEBCTGCSA-N
XLogP5.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate
CID 132989949
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
CID 59771694
(2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid
CID 90959902
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
(E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid
CID 22850511
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate (CID 101163774) is benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate is O=C(OCc1ccccc1)[C@H](Cc1ccccc1)NC/C=C\CN[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate?
The InChIKey is LUFDFVUBTSVIOF-XLEBCTGCSA-N. The full InChI is InChI=1S/C36H38N2O4/c39-35(41-27-31-19-9-3-10-20-31)33(25-29-15-5-1-6-16-29)37-23-13-14-24-38-34(26-30-17-7-2-8-18-30)36(40)42-28-32-21-11-4-12-22-32/h1-22,33-34,37-38H,23-28H2/b14-13-/t33-,34-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate has a molecular weight of 562.71 g/mol, XLogP of 5.43, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 101163774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).