ethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate

C21H30N2O3 — CID 129387517

IUPACethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate
SMILESCCCCCCCOc1ccc2nc([C@](C)(N)C(=O)OCC)ccc2c1
InChIInChI=1S/C21H30N2O3/c1-4-6-7-8-9-14-26-17-11-12-18-16(15-17)10-13-19(23-18)21(3,22)20(24)25-5-2/h10-13,15H,4-9,14,22H2,1-3H3/t21-/m0/s1
InChIKeyBHSWVKVVRHPSOD-NRFANRHFSA-N
MW358.48 g/mol
LogP4.32
Rot. Bonds10

About ethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate

ethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate (PubChem CID 129387517) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is ethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate
PubChem CID129387517
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nameethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate
SMILESCCCCCCCOc1ccc2nc([C@](C)(N)C(=O)OCC)ccc2c1
InChIInChI=1S/C21H30N2O3/c1-4-6-7-8-9-14-26-17-11-12-18-16(15-17)10-13-19(23-18)21(3,22)20(24)25-5-2/h10-13,15H,4-9,14,22H2,1-3H3/t21-/m0/s1
InChIKeyBHSWVKVVRHPSOD-NRFANRHFSA-N
XLogP4.32
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
6-tridecoxyquinoline
CID 174908858
3-hexoxyacridine
CID 141299786
3-heptoxy-8-hexoxybenzo[f]quinoline
CID 21267303
3-butoxy-8-hexoxybenzo[f]quinoline
CID 21267338
6-methoxy-2-(6-octoxynaphthalen-2-yl)quinoline
CID 122228076
methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate
CID 118235945
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
benzyl 6-butoxyquinoline-2-carboxylate
CID 90291187
6-pentoxynaphthalene-2-sulfonyl chloride
CID 25158139
ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate
CID 10364169
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate?
The IUPAC name of ethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate (CID 129387517) is ethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate is CCCCCCCOc1ccc2nc([C@](C)(N)C(=O)OCC)ccc2c1.
What is the InChIKey of ethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate?
The InChIKey is BHSWVKVVRHPSOD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-6-7-8-9-14-26-17-11-12-18-16(15-17)10-13-19(23-18)21(3,22)20(24)25-5-2/h10-13,15H,4-9,14,22H2,1-3H3/t21-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate?
ethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate has a molecular weight of 358.48 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate is sourced from PubChem (CID 129387517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).