octyl 2-amino-3-(4-methoxyphenyl)propanoate

C18H29NO3 — CID 5276837

IUPACoctyl 2-amino-3-(4-methoxyphenyl)propanoate
SMILESCCCCCCCCOC(=O)C(N)Cc1ccc(OC)cc1
InChIInChI=1S/C18H29NO3/c1-3-4-5-6-7-8-13-22-18(20)17(19)14-15-9-11-16(21-2)12-10-15/h9-12,17H,3-8,13-14,19H2,1-2H3
InChIKeyZIAPNUCABQJVDQ-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.47
Rot. Bonds11

About octyl 2-amino-3-(4-methoxyphenyl)propanoate

octyl 2-amino-3-(4-methoxyphenyl)propanoate (PubChem CID 5276837) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is octyl 2-amino-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameoctyl 2-amino-3-(4-methoxyphenyl)propanoate
PubChem CID5276837
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nameoctyl 2-amino-3-(4-methoxyphenyl)propanoate
SMILESCCCCCCCCOC(=O)C(N)Cc1ccc(OC)cc1
InChIInChI=1S/C18H29NO3/c1-3-4-5-6-7-8-13-22-18(20)17(19)14-15-9-11-16(21-2)12-10-15/h9-12,17H,3-8,13-14,19H2,1-2H3
InChIKeyZIAPNUCABQJVDQ-UHFFFAOYSA-N
XLogP3.47
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 2723935
Tyrosine ethyl ester hydrochloride
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Tyrosine Methyl Ester
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4-Ethoxy-alpha-methylbenzeneethanamine
CID 125379
4-Butoxybenzeneacetamide
CID 76952
O-benzyl-L-tyrosine
CID 725701
L-Tyrosine ethyl ester
CID 70364
O-(2-(18F)fluoroethyl)-L-tyrosine
CID 9834479
1-(4-Propoxyphenyl)propan-2-amine
CID 3027265
Methyl tyrosinate hydrochloride
CID 76956
tyrosine disodium anhydrous
CID 44120124
Ethyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 61328

Frequently Asked Questions

What is the IUPAC name of octyl 2-amino-3-(4-methoxyphenyl)propanoate?
The IUPAC name of octyl 2-amino-3-(4-methoxyphenyl)propanoate (CID 5276837) is octyl 2-amino-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for octyl 2-amino-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for octyl 2-amino-3-(4-methoxyphenyl)propanoate is CCCCCCCCOC(=O)C(N)Cc1ccc(OC)cc1.
What is the InChIKey of octyl 2-amino-3-(4-methoxyphenyl)propanoate?
The InChIKey is ZIAPNUCABQJVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-3-4-5-6-7-8-13-22-18(20)17(19)14-15-9-11-16(21-2)12-10-15/h9-12,17H,3-8,13-14,19H2,1-2H3.
What are the key properties of octyl 2-amino-3-(4-methoxyphenyl)propanoate?
octyl 2-amino-3-(4-methoxyphenyl)propanoate has a molecular weight of 307.43 g/mol, XLogP of 3.47, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-amino-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 5276837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).