tert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate

C13H23F3N2O3 — CID 42611944

IUPACtert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C(CN)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F3N2O3/c1-7(2)9(11(20)21-12(3,4)5)18-10(19)8(6-17)13(14,15)16/h7-9H,6,17H2,1-5H3,(H,18,19)/t8?,9-/m0/s1
InChIKeyYGMZXEWRDSFJQB-GKAPJAKFSA-N
MW312.33 g/mol
LogP1.61
Rot. Bonds5

About tert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate (PubChem CID 42611944) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate
PubChem CID42611944
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C(CN)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F3N2O3/c1-7(2)9(11(20)21-12(3,4)5)18-10(19)8(6-17)13(14,15)16/h7-9H,6,17H2,1-5H3,(H,18,19)/t8?,9-/m0/s1
InChIKeyYGMZXEWRDSFJQB-GKAPJAKFSA-N
XLogP1.61
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate (CID 42611944) is tert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)C(CN)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate?
The InChIKey is YGMZXEWRDSFJQB-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-7(2)9(11(20)21-12(3,4)5)18-10(19)8(6-17)13(14,15)16/h7-9H,6,17H2,1-5H3,(H,18,19)/t8?,9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate has a molecular weight of 312.33 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 42611944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).