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

C17H27NO3 — CID 5276836

IUPACheptyl 2-amino-3-(4-methoxyphenyl)propanoate
SMILESCCCCCCCOC(=O)C(N)Cc1ccc(OC)cc1
InChIInChI=1S/C17H27NO3/c1-3-4-5-6-7-12-21-17(19)16(18)13-14-8-10-15(20-2)11-9-14/h8-11,16H,3-7,12-13,18H2,1-2H3
InChIKeyIQSNDJJDRWJEFV-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.08
Rot. Bonds10

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

heptyl 2-amino-3-(4-methoxyphenyl)propanoate (PubChem CID 5276836) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is heptyl 2-amino-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameheptyl 2-amino-3-(4-methoxyphenyl)propanoate
PubChem CID5276836
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nameheptyl 2-amino-3-(4-methoxyphenyl)propanoate
SMILESCCCCCCCOC(=O)C(N)Cc1ccc(OC)cc1
InChIInChI=1S/C17H27NO3/c1-3-4-5-6-7-12-21-17(19)16(18)13-14-8-10-15(20-2)11-9-14/h8-11,16H,3-7,12-13,18H2,1-2H3
InChIKeyIQSNDJJDRWJEFV-UHFFFAOYSA-N
XLogP3.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.08
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
CID 2724939
Tyrosine Methyl Ester
CID 70652
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 heptyl 2-amino-3-(4-methoxyphenyl)propanoate?
The IUPAC name of heptyl 2-amino-3-(4-methoxyphenyl)propanoate (CID 5276836) is heptyl 2-amino-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for heptyl 2-amino-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for heptyl 2-amino-3-(4-methoxyphenyl)propanoate is CCCCCCCOC(=O)C(N)Cc1ccc(OC)cc1.
What is the InChIKey of heptyl 2-amino-3-(4-methoxyphenyl)propanoate?
The InChIKey is IQSNDJJDRWJEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-3-4-5-6-7-12-21-17(19)16(18)13-14-8-10-15(20-2)11-9-14/h8-11,16H,3-7,12-13,18H2,1-2H3.
What are the key properties of heptyl 2-amino-3-(4-methoxyphenyl)propanoate?
heptyl 2-amino-3-(4-methoxyphenyl)propanoate has a molecular weight of 293.41 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-amino-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 5276836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).