[3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate

C26H43NO5 — CID 11362911

IUPAC[3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C26H43NO5/c1-2-3-4-5-6-7-8-9-10-11-15-18-25(29)31-20-23(28)21-32-26(30)24(27)19-22-16-13-12-14-17-22/h12-14,16-17,23-24,28H,2-11,15,18-21,27H2,1H3/t23?,24-/m0/s1
InChIKeyXZACUZWVPANOOQ-CGAIIQECSA-N
MW449.63 g/mol
LogP4.70
Rot. Bonds19

About [3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate

[3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate (PubChem CID 11362911) has the molecular formula C26H43NO5 and a molecular weight of 449.63 g/mol. Its IUPAC name is [3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate.

Molecular Properties

Compound Name[3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate
PubChem CID11362911
Molecular FormulaC26H43NO5
Molecular Weight449.63 g/mol
Exact Mass449.31
IUPAC Name[3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C26H43NO5/c1-2-3-4-5-6-7-8-9-10-11-15-18-25(29)31-20-23(28)21-32-26(30)24(27)19-22-16-13-12-14-17-22/h12-14,16-17,23-24,28H,2-11,15,18-21,27H2,1H3/t23?,24-/m0/s1
InChIKeyXZACUZWVPANOOQ-CGAIIQECSA-N
XLogP4.70
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.63
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 75736
CID 75736
CID 102688
CID 102688
CID 736234
CID 736234
CID 853474
CID 853474
CID 3084017
CID 3084017
CID 6931633
CID 6931633
CID 11459563
CID 11459563
CID 75737
CID 75737
CID 165085
CID 165085
CID 11481330
CID 11481330
CID 3084217
CID 3084217
CID 76506
CID 76506

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate?
The IUPAC name of [3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate (CID 11362911) is [3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate.
What is the SMILES notation for [3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate?
The canonical SMILES for [3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(O)COC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of [3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate?
The InChIKey is XZACUZWVPANOOQ-CGAIIQECSA-N. The full InChI is InChI=1S/C26H43NO5/c1-2-3-4-5-6-7-8-9-10-11-15-18-25(29)31-20-23(28)21-32-26(30)24(27)19-22-16-13-12-14-17-22/h12-14,16-17,23-24,28H,2-11,15,18-21,27H2,1H3/t23?,24-/m0/s1.
What are the key properties of [3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate?
[3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate has a molecular weight of 449.63 g/mol, XLogP of 4.70, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-hydroxypropyl] tetradecanoate is sourced from PubChem (CID 11362911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).