octyl 2-amino-3-naphthalen-2-ylpropanoate

C21H29NO2 — CID 166069428

IUPACoctyl 2-amino-3-naphthalen-2-ylpropanoate
SMILESCCCCCCCCOC(=O)C(N)Cc1ccc2ccccc2c1
InChIInChI=1S/C21H29NO2/c1-2-3-4-5-6-9-14-24-21(23)20(22)16-17-12-13-18-10-7-8-11-19(18)15-17/h7-8,10-13,15,20H,2-6,9,14,16,22H2,1H3
InChIKeyAFRRUHROHUPRSK-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.61
Rot. Bonds10

About octyl 2-amino-3-naphthalen-2-ylpropanoate

octyl 2-amino-3-naphthalen-2-ylpropanoate (PubChem CID 166069428) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is octyl 2-amino-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Nameoctyl 2-amino-3-naphthalen-2-ylpropanoate
PubChem CID166069428
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Nameoctyl 2-amino-3-naphthalen-2-ylpropanoate
SMILESCCCCCCCCOC(=O)C(N)Cc1ccc2ccccc2c1
InChIInChI=1S/C21H29NO2/c1-2-3-4-5-6-9-14-24-21(23)20(22)16-17-12-13-18-10-7-8-11-19(18)15-17/h7-8,10-13,15,20H,2-6,9,14,16,22H2,1H3
InChIKeyAFRRUHROHUPRSK-UHFFFAOYSA-N
XLogP4.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl 2-amino-3-naphthalen-2-ylpropanoate 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

docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
butyl 2-methyl-3-naphthalen-2-ylpropanoate
CID 102047735
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
butyl (2S)-2-acetamido-3-naphthalen-2-ylpropanoate
CID 102138109
4-naphthalen-2-ylbutyl nonyl carbonate
CID 102088379
isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
CID 89183750
2-aminohexanoic acid;2-amino-3-naphthalen-2-ylpropanoic acid
CID 67173075
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate
CID 156866425
pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate
CID 5276844

Frequently Asked Questions

What is the IUPAC name of octyl 2-amino-3-naphthalen-2-ylpropanoate?
The IUPAC name of octyl 2-amino-3-naphthalen-2-ylpropanoate (CID 166069428) is octyl 2-amino-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for octyl 2-amino-3-naphthalen-2-ylpropanoate?
The canonical SMILES for octyl 2-amino-3-naphthalen-2-ylpropanoate is CCCCCCCCOC(=O)C(N)Cc1ccc2ccccc2c1.
What is the InChIKey of octyl 2-amino-3-naphthalen-2-ylpropanoate?
The InChIKey is AFRRUHROHUPRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-2-3-4-5-6-9-14-24-21(23)20(22)16-17-12-13-18-10-7-8-11-19(18)15-17/h7-8,10-13,15,20H,2-6,9,14,16,22H2,1H3.
What are the key properties of octyl 2-amino-3-naphthalen-2-ylpropanoate?
octyl 2-amino-3-naphthalen-2-ylpropanoate has a molecular weight of 327.47 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-amino-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 166069428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).