ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate

C20H21NO2 — CID 170885097

IUPACethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate
SMILESCCOC(=O)C(N)Cc1c2ccccc2c(C)c2ccccc12
InChIInChI=1S/C20H21NO2/c1-3-23-20(22)19(21)12-18-16-10-6-4-8-14(16)13(2)15-9-5-7-11-17(15)18/h4-11,19H,3,12,21H2,1-2H3
InChIKeyKVGPHRQZIFFOHJ-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.73
Rot. Bonds4

About ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate

ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate (PubChem CID 170885097) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate
PubChem CID170885097
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Nameethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate
SMILESCCOC(=O)C(N)Cc1c2ccccc2c(C)c2ccccc12
InChIInChI=1S/C20H21NO2/c1-3-23-20(22)19(21)12-18-16-10-6-4-8-14(16)13(2)15-9-5-7-11-17(15)18/h4-11,19H,3,12,21H2,1-2H3
InChIKeyKVGPHRQZIFFOHJ-UHFFFAOYSA-N
XLogP3.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-(10-chloroanthracen-9-yl)propanoate
CID 170885096
ethyl 2-amino-3-anthracen-9-ylpropanoate
CID 170884626
ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate
CID 15343755
ethyl 2-amino-3-(2-methylacridin-9-yl)propanoate
CID 170885105
ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate
CID 170884911
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate
CID 14009054
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 86133997
ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate
CID 134906934
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate?
The IUPAC name of ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate (CID 170885097) is ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate is CCOC(=O)C(N)Cc1c2ccccc2c(C)c2ccccc12.
What is the InChIKey of ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate?
The InChIKey is KVGPHRQZIFFOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-3-23-20(22)19(21)12-18-16-10-6-4-8-14(16)13(2)15-9-5-7-11-17(15)18/h4-11,19H,3,12,21H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate?
ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate has a molecular weight of 307.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate is sourced from PubChem (CID 170885097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).