amino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

C9H15F3N2O3 — CID 87372204

IUPACamino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCC[C@](C)(NC(=O)C(F)(F)F)C(=O)ON
InChIInChI=1S/C9H15F3N2O3/c1-3-4-5-8(2,7(16)17-13)14-6(15)9(10,11)12/h3-5,13H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyIOHIJOPKHWKXGX-QMMMGPOBSA-N
MW256.22 g/mol
LogP1.03
Rot. Bonds5

About amino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

amino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 87372204) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is amino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Nameamino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID87372204
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Nameamino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCC[C@](C)(NC(=O)C(F)(F)F)C(=O)ON
InChIInChI=1S/C9H15F3N2O3/c1-3-4-5-8(2,7(16)17-13)14-6(15)9(10,11)12/h3-5,13H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyIOHIJOPKHWKXGX-QMMMGPOBSA-N
XLogP1.03
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-(7-methylheptadecan-7-yl)acetamide
CID 91752756
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
amino 2-cyano-2-methylhexanoate
CID 175343745
methyl 2-[(2-methoxy-2-methylpropanoyl)amino]-2-methylpentanoate
CID 103021738
2-methyloctan-2-yl 2,2,2-trifluoroacetate
CID 131843846
N-(1-amino-2-methylpropan-2-yl)-2,2,2-trifluoroacetamide
CID 63193771
butan-2-yl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 592907
methyl 2-amino-2-butylhexanoate;hydrochloride
CID 162216697
iodomethyl 2-amino-2-methylhexanoate
CID 155453624
N-(4,4-dimethyltridecyl)-2,2,2-trifluoroacetamide
CID 150813708
undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 91693601
butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 520169

Frequently Asked Questions

What is the IUPAC name of amino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of amino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 87372204) is amino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for amino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for amino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is CCCC[C@](C)(NC(=O)C(F)(F)F)C(=O)ON.
What is the InChIKey of amino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is IOHIJOPKHWKXGX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-3-4-5-8(2,7(16)17-13)14-6(15)9(10,11)12/h3-5,13H2,1-2H3,(H,14,15)/t8-/m0/s1.
What are the key properties of amino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
amino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 256.22 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 87372204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).