methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate

C9H13F3N2O3 — CID 140974698

IUPACmethyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)[C@H](N)C(=O)OC
InChIInChI=1S/C9H13F3N2O3/c1-3-4-5(6(13)7(15)17-2)14-8(16)9(10,11)12/h3,5-6H,1,4,13H2,2H3,(H,14,16)/t5?,6-/m0/s1
InChIKeyOAXOZDYXBDZWJI-GDVGLLTNSA-N
MW254.21 g/mol
LogP0.11
Rot. Bonds5

About methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate

methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate (PubChem CID 140974698) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
PubChem CID140974698
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Namemethyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)[C@H](N)C(=O)OC
InChIInChI=1S/C9H13F3N2O3/c1-3-4-5(6(13)7(15)17-2)14-8(16)9(10,11)12/h3,5-6H,1,4,13H2,2H3,(H,14,16)/t5?,6-/m0/s1
InChIKeyOAXOZDYXBDZWJI-GDVGLLTNSA-N
XLogP0.11
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate with MolForge

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Related Compounds

2-Amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid
CID 19957016
Methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
CID 54140744
Methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 139540597
(2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid
CID 141577810
methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
CID 11736569
Methyl 3-[2-aminopent-4-enoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 81775330
Ethyl 2-{2-[(2,2,2-trifluoroethyl)amino]acetamido}pent-4-enoate
CID 165899521
Methyl 2-{2-[(2,2,2-trifluoroethyl)amino]acetamido}pent-4-enoate
CID 165902598
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
CID 90161899
Methyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate
CID 123776606
Methyl 2-amino-6-deuterio-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
CID 141577811
methyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate
CID 147192455

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate?
The IUPAC name of methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate (CID 140974698) is methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate?
The canonical SMILES for methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate is C=CCC(NC(=O)C(F)(F)F)[C@H](N)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate?
The InChIKey is OAXOZDYXBDZWJI-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-3-4-5(6(13)7(15)17-2)14-8(16)9(10,11)12/h3,5-6H,1,4,13H2,2H3,(H,14,16)/t5?,6-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate?
methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate has a molecular weight of 254.21 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate is sourced from PubChem (CID 140974698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).