(1-amino-3-phenylpropyl) octadecanoate

C27H47NO2 — CID 70406145

IUPAC(1-amino-3-phenylpropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(N)CCc1ccccc1
InChIInChI=1S/C27H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)30-26(28)24-23-25-20-17-16-18-21-25/h16-18,20-21,26H,2-15,19,22-24,28H2,1H3
InChIKeyBOSCXNGWXCXWEC-UHFFFAOYSA-N
MW417.68 g/mol
LogP7.71
Rot. Bonds20

About (1-amino-3-phenylpropyl) octadecanoate

(1-amino-3-phenylpropyl) octadecanoate (PubChem CID 70406145) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is (1-amino-3-phenylpropyl) octadecanoate.

Molecular Properties

Compound Name(1-amino-3-phenylpropyl) octadecanoate
PubChem CID70406145
Molecular FormulaC27H47NO2
Molecular Weight417.68 g/mol
Exact Mass417.36
IUPAC Name(1-amino-3-phenylpropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(N)CCc1ccccc1
InChIInChI=1S/C27H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)30-26(28)24-23-25-20-17-16-18-21-25/h16-18,20-21,26H,2-15,19,22-24,28H2,1H3
InChIKeyBOSCXNGWXCXWEC-UHFFFAOYSA-N
XLogP7.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
2-methylnonyl 9-phenylnonanoate
CID 153439717
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
1,3-diaminopropyl icosanoate
CID 87547783
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
tetradecan-4-yl 3-phenylpropanoate
CID 591386
benzyl heptadecanoate
CID 522569
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395

Frequently Asked Questions

What is the IUPAC name of (1-amino-3-phenylpropyl) octadecanoate?
The IUPAC name of (1-amino-3-phenylpropyl) octadecanoate (CID 70406145) is (1-amino-3-phenylpropyl) octadecanoate.
What is the SMILES notation for (1-amino-3-phenylpropyl) octadecanoate?
The canonical SMILES for (1-amino-3-phenylpropyl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(N)CCc1ccccc1.
What is the InChIKey of (1-amino-3-phenylpropyl) octadecanoate?
The InChIKey is BOSCXNGWXCXWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)30-26(28)24-23-25-20-17-16-18-21-25/h16-18,20-21,26H,2-15,19,22-24,28H2,1H3.
What are the key properties of (1-amino-3-phenylpropyl) octadecanoate?
(1-amino-3-phenylpropyl) octadecanoate has a molecular weight of 417.68 g/mol, XLogP of 7.71, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-phenylpropyl) octadecanoate is sourced from PubChem (CID 70406145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).