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

C16H28F3N3O4 — CID 42612050

IUPACtert-butyl (2S)-2-[[(2S)-2-[(ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate
SMILESCCNC(=O)NCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C16H28F3N3O4/c1-7-20-14(25)21-8-10(16(17,18)19)12(23)22-11(9(2)3)13(24)26-15(4,5)6/h9-11H,7-8H2,1-6H3,(H,22,23)(H2,20,21,25)/t10?,11-/m0/s1
InChIKeyZHKNPHUKHAJKNV-DTIOYNMSSA-N
MW383.41 g/mol
LogP1.97
Rot. Bonds7

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

tert-butyl (2S)-2-[[(2S)-2-[(ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate (PubChem CID 42612050) has the molecular formula C16H28F3N3O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[(ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate
PubChem CID42612050
Molecular FormulaC16H28F3N3O4
Molecular Weight383.41 g/mol
Exact Mass383.20
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[(ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate
SMILESCCNC(=O)NCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C16H28F3N3O4/c1-7-20-14(25)21-8-10(16(17,18)19)12(23)22-11(9(2)3)13(24)26-15(4,5)6/h9-11H,7-8H2,1-6H3,(H,22,23)(H2,20,21,25)/t10?,11-/m0/s1
InChIKeyZHKNPHUKHAJKNV-DTIOYNMSSA-N
XLogP1.97
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate (CID 42612050) is tert-butyl (2S)-2-[[(2S)-2-[(ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate is CCNC(=O)NCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate?
The InChIKey is ZHKNPHUKHAJKNV-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H28F3N3O4/c1-7-20-14(25)21-8-10(16(17,18)19)12(23)22-11(9(2)3)13(24)26-15(4,5)6/h9-11H,7-8H2,1-6H3,(H,22,23)(H2,20,21,25)/t10?,11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[(2S)-2-[(ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate has a molecular weight of 383.41 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[(ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 42612050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).