methyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate

C14H27F3N2O2 — CID 129057264

IUPACmethyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC[C@@H](N)CC(C)(C)C(F)(F)F
InChIInChI=1S/C14H27F3N2O2/c1-9(2)6-11(12(20)21-5)19-8-10(18)7-13(3,4)14(15,16)17/h9-11,19H,6-8,18H2,1-5H3/t10-,11-/m0/s1
InChIKeyVAEMKTFNKYJIDE-QWRGUYRKSA-N
MW312.38 g/mol
LogP2.47
Rot. Bonds8

About methyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate (PubChem CID 129057264) has the molecular formula C14H27F3N2O2 and a molecular weight of 312.38 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate
PubChem CID129057264
Molecular FormulaC14H27F3N2O2
Molecular Weight312.38 g/mol
Exact Mass312.20
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC[C@@H](N)CC(C)(C)C(F)(F)F
InChIInChI=1S/C14H27F3N2O2/c1-9(2)6-11(12(20)21-5)19-8-10(18)7-13(3,4)14(15,16)17/h9-11,19H,6-8,18H2,1-5H3/t10-,11-/m0/s1
InChIKeyVAEMKTFNKYJIDE-QWRGUYRKSA-N
XLogP2.47
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate (CID 129057264) is methyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC[C@@H](N)CC(C)(C)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate?
The InChIKey is VAEMKTFNKYJIDE-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H27F3N2O2/c1-9(2)6-11(12(20)21-5)19-8-10(18)7-13(3,4)14(15,16)17/h9-11,19H,6-8,18H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate has a molecular weight of 312.38 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-5,5,5-trifluoro-4,4-dimethylpentyl]amino]-4-methylpentanoate is sourced from PubChem (CID 129057264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).