tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate

C19H27F3N2O4 — CID 102278474

IUPACtert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccc(C(F)(F)F)cc1)[C@@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27F3N2O4/c1-17(2,3)27-15(25)13(23)14(24-16(26)28-18(4,5)6)11-7-9-12(10-8-11)19(20,21)22/h7-10,13-14H,23H2,1-6H3,(H,24,26)/t13-,14-/m1/s1
InChIKeyJVCWZAIWQRLRRT-ZIAGYGMSSA-N
MW404.43 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate

tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 102278474) has the molecular formula C19H27F3N2O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID102278474
Molecular FormulaC19H27F3N2O4
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Nametert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccc(C(F)(F)F)cc1)[C@@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27F3N2O4/c1-17(2,3)27-15(25)13(23)14(24-16(26)28-18(4,5)6)11-7-9-12(10-8-11)19(20,21)22/h7-10,13-14H,23H2,1-6H3,(H,24,26)/t13-,14-/m1/s1
InChIKeyJVCWZAIWQRLRRT-ZIAGYGMSSA-N
XLogP3.94
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate with MolForge

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Related Compounds

Dapt
CID 5311272
(S)-tert-butyl 2-((S)-2-(2-(3,5-difluorophenyl)acetamido)propanamido)-2-phenylacetate
CID 2956
(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
tert-butyl (2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-phenyl-propanoate
CID 71455803
tert-butyl (2S)-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]-3-phenyl-propanoate
CID 15288273
Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6636318
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 46883745
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 42628231
3-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 2756815
(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 7009108
3-[(Tert-butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 2734583
3-(((Tert-butoxy)carbonyl)amino)-3-(2,4-difluorophenyl)propanoic acid
CID 5260587

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 102278474) is tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate is CC(C)(C)OC(=O)N[C@H](c1ccc(C(F)(F)F)cc1)[C@@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is JVCWZAIWQRLRRT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H27F3N2O4/c1-17(2,3)27-15(25)13(23)14(24-16(26)28-18(4,5)6)11-7-9-12(10-8-11)19(20,21)22/h7-10,13-14H,23H2,1-6H3,(H,24,26)/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 404.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 102278474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).