(2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium

C16H20F3N2O4+ — CID 91358601

IUPAC(2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium
SMILESCC(=O)C(C(=O)[N+](N)(CC(=O)O)c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C16H19F3N2O4/c1-9(2)14(10(3)22)15(25)21(20,8-13(23)24)12-6-4-5-11(7-12)16(17,18)19/h4-7,9,14H,8,20H2,1-3H3/p+1
InChIKeyDTVKHVIQJCUIHI-UHFFFAOYSA-O
MW361.34 g/mol
LogP2.36
Rot. Bonds6

About (2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium

(2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium (PubChem CID 91358601) has the molecular formula C16H20F3N2O4+ and a molecular weight of 361.34 g/mol. Its IUPAC name is (2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Name(2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium
PubChem CID91358601
Molecular FormulaC16H20F3N2O4+
Molecular Weight361.34 g/mol
Exact Mass361.14
IUPAC Name(2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium
SMILESCC(=O)C(C(=O)[N+](N)(CC(=O)O)c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C16H19F3N2O4/c1-9(2)14(10(3)22)15(25)21(20,8-13(23)24)12-6-4-5-11(7-12)16(17,18)19/h4-7,9,14H,8,20H2,1-3H3/p+1
InChIKeyDTVKHVIQJCUIHI-UHFFFAOYSA-O
XLogP2.36
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 116996896
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
4-amino-3,4-dimethyl-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66090950
3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 71379717
2-amino-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 141033390
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
N-[(1R)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2575823
(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
CID 119368167
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium?
The IUPAC name of (2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium (CID 91358601) is (2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for (2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for (2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium is CC(=O)C(C(=O)[N+](N)(CC(=O)O)c1cccc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of (2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium?
The InChIKey is DTVKHVIQJCUIHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19F3N2O4/c1-9(2)14(10(3)22)15(25)21(20,8-13(23)24)12-6-4-5-11(7-12)16(17,18)19/h4-7,9,14H,8,20H2,1-3H3/p+1.
What are the key properties of (2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium?
(2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium has a molecular weight of 361.34 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 91358601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).