ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate

C16H23FN2O3 — CID 119307170

IUPACethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate
SMILESCCCC(N)C(=O)NC(CC(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O3/c1-3-5-13(18)16(21)19-14(10-15(20)22-4-2)11-6-8-12(17)9-7-11/h6-9,13-14H,3-5,10,18H2,1-2H3,(H,19,21)
InChIKeyPWIFBHGLTRXVJR-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.06
Rot. Bonds8

About ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate

ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate (PubChem CID 119307170) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate
PubChem CID119307170
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Nameethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate
SMILESCCCC(N)C(=O)NC(CC(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O3/c1-3-5-13(18)16(21)19-14(10-15(20)22-4-2)11-6-8-12(17)9-7-11/h6-9,13-14H,3-5,10,18H2,1-2H3,(H,19,21)
InChIKeyPWIFBHGLTRXVJR-UHFFFAOYSA-N
XLogP2.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 119318307
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
(2S)-2-amino-N-[1-(4-methylphenyl)propyl]pentanamide
CID 107568564
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
2-amino-N-[1-(4-methoxyphenyl)propyl]pentanamide;hydrochloride
CID 119271194
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 120626395
ethyl 2-[1-(4-fluorophenyl)propylamino]acetate
CID 60811601
ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate
CID 48670345
ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride
CID 119755345

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate (CID 119307170) is ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate is CCCC(N)C(=O)NC(CC(=O)OCC)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate?
The InChIKey is PWIFBHGLTRXVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-3-5-13(18)16(21)19-14(10-15(20)22-4-2)11-6-8-12(17)9-7-11/h6-9,13-14H,3-5,10,18H2,1-2H3,(H,19,21).
What are the key properties of ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate?
ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate has a molecular weight of 310.37 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 119307170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).