methyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate

C7H11F3N2O3 — CID 10728028

IUPACmethyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCOC(=O)[C@H](N)CCNC(=O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O3/c1-15-5(13)4(11)2-3-12-6(14)7(8,9)10/h4H,2-3,11H2,1H3,(H,12,14)/t4-/m1/s1
InChIKeyNRMZLAGVSSQDQT-SCSAIBSYSA-N
MW228.17 g/mol
LogP-0.44
Rot. Bonds4

About methyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate

methyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 10728028) has the molecular formula C7H11F3N2O3 and a molecular weight of 228.17 g/mol. Its IUPAC name is methyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID10728028
Molecular FormulaC7H11F3N2O3
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Namemethyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCOC(=O)[C@H](N)CCNC(=O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O3/c1-15-5(13)4(11)2-3-12-6(14)7(8,9)10/h4H,2-3,11H2,1H3,(H,12,14)/t4-/m1/s1
InChIKeyNRMZLAGVSSQDQT-SCSAIBSYSA-N
XLogP-0.44
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of methyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 10728028) is methyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for methyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for methyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate is COC(=O)[C@H](N)CCNC(=O)C(F)(F)F.
What is the InChIKey of methyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is NRMZLAGVSSQDQT-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H11F3N2O3/c1-15-5(13)4(11)2-3-12-6(14)7(8,9)10/h4H,2-3,11H2,1H3,(H,12,14)/t4-/m1/s1.
What are the key properties of methyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate?
methyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 228.17 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-4-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 10728028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).