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

C12H21F3N2O3 — CID 61172693

IUPACmethyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCCC(C)[C@H](N)C(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-4-8(2)10(16)11(19)17(7-12(13,14)15)6-5-9(18)20-3/h8,10H,4-7,16H2,1-3H3/t8?,10-/m0/s1
InChIKeyCDPXMNKVMPDUMC-HTLJXXAVSA-N
MW298.31 g/mol
LogP1.31
Rot. Bonds7

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

methyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 61172693) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID61172693
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Namemethyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCCC(C)[C@H](N)C(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-4-8(2)10(16)11(19)17(7-12(13,14)15)6-5-9(18)20-3/h8,10H,4-7,16H2,1-3H3/t8?,10-/m0/s1
InChIKeyCDPXMNKVMPDUMC-HTLJXXAVSA-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

Analyze methyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54875687
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 61164154
methyl 3-[butanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60794156
methyl 3-[(4-amino-3-methoxybutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 103155182
methyl 2-[[(2S)-2-amino-3-methylpentanoyl]-propylamino]acetate
CID 61173929
3-[[(2S)-2-amino-3-methylpentanoyl]-ethylamino]propanoic acid
CID 62329160
3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 55049303
methyl 3-[[(2R)-2-amino-3-methylbutanoyl]-(2-methylpropyl)amino]propanoate
CID 79012450
(2S)-2-amino-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61164133
(2S,3S)-2-amino-3-methyl-N,N-dipropylpentanamide
CID 42314652
methyl 3-[cyclopropanecarbonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60794433
4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992609

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate (CID 61172693) is methyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate is CCC(C)[C@H](N)C(=O)N(CCC(=O)OC)CC(F)(F)F.
What is the InChIKey of methyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is CDPXMNKVMPDUMC-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-4-8(2)10(16)11(19)17(7-12(13,14)15)6-5-9(18)20-3/h8,10H,4-7,16H2,1-3H3/t8?,10-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[[(2S)-2-amino-3-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-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 61172693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).