tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate

C18H24F3N3O4 — CID 167024032

IUPACtert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F)C(=O)NCc1ccccc1
InChIInChI=1S/C18H24F3N3O4/c1-11(14(25)22-10-12-8-6-5-7-9-12)23-15(26)13(18(19,20)21)24-16(27)28-17(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t11-,13?/m0/s1
InChIKeyVHWWOUCSVYXIAN-AMGKYWFPSA-N
MW403.40 g/mol
LogP2.26
Rot. Bonds6

About tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate

tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate (PubChem CID 167024032) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
PubChem CID167024032
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Nametert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F)C(=O)NCc1ccccc1
InChIInChI=1S/C18H24F3N3O4/c1-11(14(25)22-10-12-8-6-5-7-9-12)23-15(26)13(18(19,20)21)24-16(27)28-17(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t11-,13?/m0/s1
InChIKeyVHWWOUCSVYXIAN-AMGKYWFPSA-N
XLogP2.26
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate (CID 167024032) is tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate is C[C@H](NC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?
The InChIKey is VHWWOUCSVYXIAN-AMGKYWFPSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-11(14(25)22-10-12-8-6-5-7-9-12)23-15(26)13(18(19,20)21)24-16(27)28-17(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t11-,13?/m0/s1.
What are the key properties of tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?
tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate has a molecular weight of 403.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 167024032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).