methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate

C32H47NO3 — CID 118648720

IUPACmethyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate
SMILESCCCCCCCCCC#CC#CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C32H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31(34)33-30(32(35)36-2)28-29-25-22-21-23-26-29/h21-23,25-26,30H,3-10,15-20,24,27-28H2,1-2H3,(H,33,34)
InChIKeyYIRKIXIAJRIXLS-UHFFFAOYSA-N
MW493.73 g/mol
LogP7.16
Rot. Bonds19

About methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate

methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate (PubChem CID 118648720) has the molecular formula C32H47NO3 and a molecular weight of 493.73 g/mol. Its IUPAC name is methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate
PubChem CID118648720
Molecular FormulaC32H47NO3
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC Namemethyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate
SMILESCCCCCCCCCC#CC#CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C32H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31(34)33-30(32(35)36-2)28-29-25-22-21-23-26-29/h21-23,25-26,30H,3-10,15-20,24,27-28H2,1-2H3,(H,33,34)
InChIKeyYIRKIXIAJRIXLS-UHFFFAOYSA-N
XLogP7.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633

Frequently Asked Questions

What is the IUPAC name of methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate?
The IUPAC name of methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate (CID 118648720) is methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate is CCCCCCCCCC#CC#CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate?
The InChIKey is YIRKIXIAJRIXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31(34)33-30(32(35)36-2)28-29-25-22-21-23-26-29/h21-23,25-26,30H,3-10,15-20,24,27-28H2,1-2H3,(H,33,34).
What are the key properties of methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate?
methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate has a molecular weight of 493.73 g/mol, XLogP of 7.16, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate is sourced from PubChem (CID 118648720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).