methyl 3-phenyl-2-(tetradecanoylamino)propanoate

C24H39NO3 — CID 54789812

IUPACmethyl 3-phenyl-2-(tetradecanoylamino)propanoate
SMILESCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C24H39NO3/c1-3-4-5-6-7-8-9-10-11-12-16-19-23(26)25-22(24(27)28-2)20-21-17-14-13-15-18-21/h13-15,17-18,22H,3-12,16,19-20H2,1-2H3,(H,25,26)
InChIKeySCPYWQDGVUGDJD-UHFFFAOYSA-N
MW389.58 g/mol
LogP5.59
Rot. Bonds16

About methyl 3-phenyl-2-(tetradecanoylamino)propanoate

methyl 3-phenyl-2-(tetradecanoylamino)propanoate (PubChem CID 54789812) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is methyl 3-phenyl-2-(tetradecanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-(tetradecanoylamino)propanoate
PubChem CID54789812
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Namemethyl 3-phenyl-2-(tetradecanoylamino)propanoate
SMILESCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C24H39NO3/c1-3-4-5-6-7-8-9-10-11-12-16-19-23(26)25-22(24(27)28-2)20-21-17-14-13-15-18-21/h13-15,17-18,22H,3-12,16,19-20H2,1-2H3,(H,25,26)
InChIKeySCPYWQDGVUGDJD-UHFFFAOYSA-N
XLogP5.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 55.59
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 2-(octanoylamino)-3-phenylpropanoate
CID 531518
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
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 3-phenyl-2-(tetradecanoylamino)propanoate?
The IUPAC name of methyl 3-phenyl-2-(tetradecanoylamino)propanoate (CID 54789812) is methyl 3-phenyl-2-(tetradecanoylamino)propanoate.
What is the SMILES notation for methyl 3-phenyl-2-(tetradecanoylamino)propanoate?
The canonical SMILES for methyl 3-phenyl-2-(tetradecanoylamino)propanoate is CCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-phenyl-2-(tetradecanoylamino)propanoate?
The InChIKey is SCPYWQDGVUGDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-3-4-5-6-7-8-9-10-11-12-16-19-23(26)25-22(24(27)28-2)20-21-17-14-13-15-18-21/h13-15,17-18,22H,3-12,16,19-20H2,1-2H3,(H,25,26).
What are the key properties of methyl 3-phenyl-2-(tetradecanoylamino)propanoate?
methyl 3-phenyl-2-(tetradecanoylamino)propanoate has a molecular weight of 389.58 g/mol, XLogP of 5.59, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-(tetradecanoylamino)propanoate is sourced from PubChem (CID 54789812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).