methyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate

C12H21F3N2O3 — CID 61164155

IUPACmethyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C12H21F3N2O3/c1-8(2)6-9(16)11(19)17(7-12(13,14)15)5-4-10(18)20-3/h8-9H,4-7,16H2,1-3H3/t9-/m0/s1
InChIKeyCKGBWFFPTGSQJN-VIFPVBQESA-N
MW298.31 g/mol
LogP1.31
Rot. Bonds7

About methyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 61164155) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID61164155
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Namemethyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C12H21F3N2O3/c1-8(2)6-9(16)11(19)17(7-12(13,14)15)5-4-10(18)20-3/h8-9H,4-7,16H2,1-3H3/t9-/m0/s1
InChIKeyCKGBWFFPTGSQJN-VIFPVBQESA-N
XLogP1.31
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate (CID 61164155) is methyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)[C@@H](N)CC(C)C.
What is the InChIKey of methyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is CKGBWFFPTGSQJN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-8(2)6-9(16)11(19)17(7-12(13,14)15)5-4-10(18)20-3/h8-9H,4-7,16H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 298.31 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 61164155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).