methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate

C29H33NO2 — CID 175776217

IUPACmethyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC[C@H](c1ccc(C)cc1)[C@@H](C)/C=C/c1ccccc1
InChIInChI=1S/C29H33NO2/c1-22-14-18-26(19-15-22)27(23(2)16-17-24-10-6-4-7-11-24)21-30-28(29(31)32-3)20-25-12-8-5-9-13-25/h4-19,23,27-28,30H,20-21H2,1-3H3/b17-16+/t23-,27-,28-/m0/s1
InChIKeyXXIFCYPSZRNNER-IQJRCLAASA-N
MW427.59 g/mol
LogP5.80
Rot. Bonds10

About methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate (PubChem CID 175776217) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate
PubChem CID175776217
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Namemethyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC[C@H](c1ccc(C)cc1)[C@@H](C)/C=C/c1ccccc1
InChIInChI=1S/C29H33NO2/c1-22-14-18-26(19-15-22)27(23(2)16-17-24-10-6-4-7-11-24)21-30-28(29(31)32-3)20-25-12-8-5-9-13-25/h4-19,23,27-28,30H,20-21H2,1-3H3/b17-16+/t23-,27-,28-/m0/s1
InChIKeyXXIFCYPSZRNNER-IQJRCLAASA-N
XLogP5.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate 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

methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl (2S)-3-phenyl-2-[[(E,3R)-1-phenylpent-1-en-3-yl]amino]propanoate
CID 134848197
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate
CID 164898993
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
methyl 2-methyl-3-phenylpropanoate
CID 11105919
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methylbenzoate
CID 55397418
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate
CID 107875948
methyl 2-formamido-3-phenylpropanoate
CID 595529

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate (CID 175776217) is methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC[C@H](c1ccc(C)cc1)[C@@H](C)/C=C/c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate?
The InChIKey is XXIFCYPSZRNNER-IQJRCLAASA-N. The full InChI is InChI=1S/C29H33NO2/c1-22-14-18-26(19-15-22)27(23(2)16-17-24-10-6-4-7-11-24)21-30-28(29(31)32-3)20-25-12-8-5-9-13-25/h4-19,23,27-28,30H,20-21H2,1-3H3/b17-16+/t23-,27-,28-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate has a molecular weight of 427.59 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 175776217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).