methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate

C22H35NO4 — CID 4502358

IUPACmethyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C22H35NO4/c1-3-4-5-6-7-8-9-10-11-12-21(25)23-20(22(26)27-2)17-18-13-15-19(24)16-14-18/h13-16,20,24H,3-12,17H2,1-2H3,(H,23,25)
InChIKeyHKINZQCIQIDTIE-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.51
Rot. Bonds14

About methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate

methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate (PubChem CID 4502358) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
PubChem CID4502358
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Namemethyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C22H35NO4/c1-3-4-5-6-7-8-9-10-11-12-21(25)23-20(22(26)27-2)17-18-13-15-19(24)16-14-18/h13-16,20,24H,3-12,17H2,1-2H3,(H,23,25)
InChIKeyHKINZQCIQIDTIE-UHFFFAOYSA-N
XLogP4.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate 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 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexadecanamide
CID 46940649
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate
CID 118648720
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
methyl 3-(4-bromophenyl)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]propanoate
CID 74075388
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
CID 6709944

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate (CID 4502358) is methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate is CCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is HKINZQCIQIDTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4/c1-3-4-5-6-7-8-9-10-11-12-21(25)23-20(22(26)27-2)17-18-13-15-19(24)16-14-18/h13-16,20,24H,3-12,17H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate?
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate has a molecular weight of 377.53 g/mol, XLogP of 4.51, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 4502358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).