benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate

C26H35NO4 — CID 6709913

IUPACbenzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H35NO4/c1-2-3-4-5-6-7-11-14-25(29)27-24(19-21-15-17-23(28)18-16-21)26(30)31-20-22-12-9-8-10-13-22/h8-10,12-13,15-18,24,28H,2-7,11,14,19-20H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyVQIKMPZJMXJQPH-DEOSSOPVSA-N
MW425.57 g/mol
LogP5.30
Rot. Bonds14

About benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate

benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate (PubChem CID 6709913) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
PubChem CID6709913
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Namebenzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H35NO4/c1-2-3-4-5-6-7-11-14-25(29)27-24(19-21-15-17-23(28)18-16-21)26(30)31-20-22-12-9-8-10-13-22/h8-10,12-13,15-18,24,28H,2-7,11,14,19-20H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyVQIKMPZJMXJQPH-DEOSSOPVSA-N
XLogP5.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-(decanoylamino)-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-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate
CID 170258051
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate (CID 6709913) is benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate is CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is VQIKMPZJMXJQPH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H35NO4/c1-2-3-4-5-6-7-11-14-25(29)27-24(19-21-15-17-23(28)18-16-21)26(30)31-20-22-12-9-8-10-13-22/h8-10,12-13,15-18,24,28H,2-7,11,14,19-20H2,1H3,(H,27,29)/t24-/m0/s1.
What are the key properties of benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate?
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate has a molecular weight of 425.57 g/mol, XLogP of 5.30, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 6709913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).