4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid

C12H15F3N2O4 — CID 64890856

IUPAC4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)N(Cc1ccco1)CC(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)7-17(6-8-2-1-5-21-8)11(20)9(16)3-4-10(18)19/h1-2,5,9H,3-4,6-7,16H2,(H,18,19)
InChIKeyXWXWSLSRQPIQPX-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.36
Rot. Bonds7

About 4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid

4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid (PubChem CID 64890856) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid
PubChem CID64890856
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)N(Cc1ccco1)CC(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)7-17(6-8-2-1-5-21-8)11(20)9(16)3-4-10(18)19/h1-2,5,9H,3-4,6-7,16H2,(H,18,19)
InChIKeyXWXWSLSRQPIQPX-UHFFFAOYSA-N
XLogP1.36
TPSA96.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(furan-2-ylmethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 62728690
N-(furan-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)propanamide
CID 78874055
(2R)-2-amino-N-ethyl-N-(furan-2-ylmethyl)pentanamide
CID 107568950
2-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]acetic acid
CID 61328447
2-[[ethyl(furan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263712
(2S)-2-amino-N-ethyl-N-(furan-2-ylmethyl)hexanamide
CID 113357146
2-amino-3,3,3-trifluoro-N-(furan-2-ylmethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 79793559
2-amino-N-benzyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 60938216
2-amino-N-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]acetamide
CID 60937580
2,4-dichloro-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 55523141
4-amino-5-[methyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid
CID 64890077
4-amino-5-[2-(furan-2-yl)ethylamino]-5-oxopentanoic acid
CID 64895823

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid (CID 64890856) is 4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)N(Cc1ccco1)CC(F)(F)F.
What is the InChIKey of 4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid?
The InChIKey is XWXWSLSRQPIQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c13-12(14,15)7-17(6-8-2-1-5-21-8)11(20)9(16)3-4-10(18)19/h1-2,5,9H,3-4,6-7,16H2,(H,18,19).
What are the key properties of 4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid?
4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid has a molecular weight of 308.26 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 64890856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).