2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C18H17F3N2O5 — CID 120517994

IUPAC2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCC(NC(=O)c1ccco1)C(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O5/c1-11(22-16(26)14-3-2-8-28-14)17(27)23(10-15(24)25)9-12-4-6-13(7-5-12)18(19,20)21/h2-8,11H,9-10H2,1H3,(H,22,26)(H,24,25)
InChIKeyKHNQZEHZJQHDOY-UHFFFAOYSA-N
MW398.34 g/mol
LogP2.53
Rot. Bonds7

About 2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 120517994) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is 2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID120517994
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Name2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCC(NC(=O)c1ccco1)C(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O5/c1-11(22-16(26)14-3-2-8-28-14)17(27)23(10-15(24)25)9-12-4-6-13(7-5-12)18(19,20)21/h2-8,11H,9-10H2,1H3,(H,22,26)(H,24,25)
InChIKeyKHNQZEHZJQHDOY-UHFFFAOYSA-N
XLogP2.53
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-methyl-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-oxobutan-2-yl]furan-2-carboxamide
CID 4878873
4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid
CID 120536344
2-[tert-butyl-[2-(furan-2-carbonylamino)propanoyl]amino]acetic acid
CID 79262022
N-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 51147843
3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid
CID 129414649
2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197161
N-[1-[ethyl(2-hydroxyethyl)amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 60653730
(2S)-2-(furan-2-carbonylamino)propanoic acid
CID 792932
2-[ethyl-[2-(furan-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid
CID 62818067
[3-(trifluoromethyl)phenyl]methyl (2R)-2-(furan-2-carbonylamino)propanoate
CID 2427745
N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 7831628
N-[1-[2-hydroxyethyl(methyl)amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 60652573

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 120517994) is 2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is CC(NC(=O)c1ccco1)C(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is KHNQZEHZJQHDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-11(22-16(26)14-3-2-8-28-14)17(27)23(10-15(24)25)9-12-4-6-13(7-5-12)18(19,20)21/h2-8,11H,9-10H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 398.34 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 120517994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).