methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate

C16H21F3N2O4 — CID 120560793

IUPACmethyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)CCC(C)N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O4/c1-10(20)3-8-14(22)21-13(9-15(23)24-2)11-4-6-12(7-5-11)25-16(17,18)19/h4-7,10,13H,3,8-9,20H2,1-2H3,(H,21,22)
InChIKeyJBBWZOPZLRNZKO-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.43
Rot. Bonds8

About methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate

methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 120560793) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
PubChem CID120560793
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Namemethyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)CCC(C)N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O4/c1-10(20)3-8-14(22)21-13(9-15(23)24-2)11-4-6-12(7-5-11)25-16(17,18)19/h4-7,10,13H,3,8-9,20H2,1-2H3,(H,21,22)
InChIKeyJBBWZOPZLRNZKO-UHFFFAOYSA-N
XLogP2.43
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 119737239
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate
CID 60861488
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189897
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
4-amino-N-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]pentanamide
CID 120561463
N-[3-hydroxy-1-[4-(trifluoromethoxy)phenyl]propyl]acetamide
CID 144950554
5-amino-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 82848288
3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189878
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
CID 166849593

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate (CID 120560793) is methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate is COC(=O)CC(NC(=O)CCC(C)N)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is JBBWZOPZLRNZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-10(20)3-8-14(22)21-13(9-15(23)24-2)11-4-6-12(7-5-11)25-16(17,18)19/h4-7,10,13H,3,8-9,20H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate?
methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 362.35 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 120560793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).