6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid

C20H26F3NO6 — CID 70031580

IUPAC6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid
SMILESCC(C)(C)OC(=O)NCCCCC(C(=O)O)C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H26F3NO6/c1-19(2,3)30-18(28)24-12-8-7-11-14(16(25)26)17(27)29-15(20(21,22)23)13-9-5-4-6-10-13/h4-6,9-10,14-15H,7-8,11-12H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyATKPATRAGIZCHE-UHFFFAOYSA-N
MW433.42 g/mol
LogP4.23
Rot. Bonds9

About 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid

6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid (PubChem CID 70031580) has the molecular formula C20H26F3NO6 and a molecular weight of 433.42 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid
PubChem CID70031580
Molecular FormulaC20H26F3NO6
Molecular Weight433.42 g/mol
Exact Mass433.17
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid
SMILESCC(C)(C)OC(=O)NCCCCC(C(=O)O)C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H26F3NO6/c1-19(2,3)30-18(28)24-12-8-7-11-14(16(25)26)17(27)29-15(20(21,22)23)13-9-5-4-6-10-13/h4-6,9-10,14-15H,7-8,11-12H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyATKPATRAGIZCHE-UHFFFAOYSA-N
XLogP4.23
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 71028447
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate
CID 68703119
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
CID 165157652
tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate
CID 92982229
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 155933892
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid (CID 70031580) is 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid is CC(C)(C)OC(=O)NCCCCC(C(=O)O)C(=O)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid?
The InChIKey is ATKPATRAGIZCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO6/c1-19(2,3)30-18(28)24-12-8-7-11-14(16(25)26)17(27)29-15(20(21,22)23)13-9-5-4-6-10-13/h4-6,9-10,14-15H,7-8,11-12H2,1-3H3,(H,24,28)(H,25,26).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid?
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid has a molecular weight of 433.42 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid is sourced from PubChem (CID 70031580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).