tert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate

C21H29F3N2O5 — CID 10961281

IUPACtert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate
SMILESCN(CCC[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C21H29F3N2O5/c1-20(2,3)31-17(27)13-16(11-8-12-26(4)18(28)21(22,23)24)25-19(29)30-14-15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3,(H,25,29)/t16-/m0/s1
InChIKeyOENFXGMJQKPABH-INIZCTEOSA-N
MW446.47 g/mol
LogP3.81
Rot. Bonds9

About tert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate

tert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 10961281) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is tert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate
PubChem CID10961281
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Nametert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate
SMILESCN(CCC[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C21H29F3N2O5/c1-20(2,3)31-17(27)13-16(11-8-12-26(4)18(28)21(22,23)24)25-19(29)30-14-15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3,(H,25,29)/t16-/m0/s1
InChIKeyOENFXGMJQKPABH-INIZCTEOSA-N
XLogP3.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of tert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate (CID 10961281) is tert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for tert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for tert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate is CN(CCC[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is OENFXGMJQKPABH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29F3N2O5/c1-20(2,3)31-17(27)13-16(11-8-12-26(4)18(28)21(22,23)24)25-19(29)30-14-15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3,(H,25,29)/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate?
tert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 446.47 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-[methyl-(2,2,2-trifluoroacetyl)amino]-3-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 10961281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).