methyl 2-(octanoylamino)-3-phenylpropanoate

C18H27NO3 — CID 531518

IUPACmethyl 2-(octanoylamino)-3-phenylpropanoate
SMILESCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H27NO3/c1-3-4-5-6-10-13-17(20)19-16(18(21)22-2)14-15-11-8-7-9-12-15/h7-9,11-12,16H,3-6,10,13-14H2,1-2H3,(H,19,20)
InChIKeyOUCOUUMRVGYPMW-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.25
Rot. Bonds10

About methyl 2-(octanoylamino)-3-phenylpropanoate

methyl 2-(octanoylamino)-3-phenylpropanoate (PubChem CID 531518) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl 2-(octanoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(octanoylamino)-3-phenylpropanoate
PubChem CID531518
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namemethyl 2-(octanoylamino)-3-phenylpropanoate
SMILESCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H27NO3/c1-3-4-5-6-10-13-17(20)19-16(18(21)22-2)14-15-11-8-7-9-12-15/h7-9,11-12,16H,3-6,10,13-14H2,1-2H3,(H,19,20)
InChIKeyOUCOUUMRVGYPMW-UHFFFAOYSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate
CID 118648720
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
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
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-(octanoylamino)-3-phenylpropanoate?
The IUPAC name of methyl 2-(octanoylamino)-3-phenylpropanoate (CID 531518) is methyl 2-(octanoylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(octanoylamino)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(octanoylamino)-3-phenylpropanoate is CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(octanoylamino)-3-phenylpropanoate?
The InChIKey is OUCOUUMRVGYPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-3-4-5-6-10-13-17(20)19-16(18(21)22-2)14-15-11-8-7-9-12-15/h7-9,11-12,16H,3-6,10,13-14H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-(octanoylamino)-3-phenylpropanoate?
methyl 2-(octanoylamino)-3-phenylpropanoate has a molecular weight of 305.42 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(octanoylamino)-3-phenylpropanoate is sourced from PubChem (CID 531518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).