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

C20H27F3N2O5 — CID 11812069

IUPACtert-butyl (3S)-3-(phenylmethoxycarbonylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCC(C)(C)OC(=O)C[C@H](CCCNC(=O)C(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H27F3N2O5/c1-19(2,3)30-16(26)12-15(10-7-11-24-17(27)20(21,22)23)25-18(28)29-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,24,27)(H,25,28)/t15-/m0/s1
InChIKeyLXIVLNRDUHOCMM-HNNXBMFYSA-N
MW432.44 g/mol
LogP3.47
Rot. Bonds9

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

tert-butyl (3S)-3-(phenylmethoxycarbonylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 11812069) has the molecular formula C20H27F3N2O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-(phenylmethoxycarbonylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(phenylmethoxycarbonylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID11812069
Molecular FormulaC20H27F3N2O5
Molecular Weight432.44 g/mol
Exact Mass432.19
IUPAC Nametert-butyl (3S)-3-(phenylmethoxycarbonylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCC(C)(C)OC(=O)C[C@H](CCCNC(=O)C(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H27F3N2O5/c1-19(2,3)30-16(26)12-15(10-7-11-24-17(27)20(21,22)23)25-18(28)29-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,24,27)(H,25,28)/t15-/m0/s1
InChIKeyLXIVLNRDUHOCMM-HNNXBMFYSA-N
XLogP3.47
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(phenylmethoxycarbonylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of tert-butyl (3S)-3-(phenylmethoxycarbonylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 11812069) is tert-butyl (3S)-3-(phenylmethoxycarbonylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for tert-butyl (3S)-3-(phenylmethoxycarbonylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for tert-butyl (3S)-3-(phenylmethoxycarbonylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate is CC(C)(C)OC(=O)C[C@H](CCCNC(=O)C(F)(F)F)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-(phenylmethoxycarbonylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is LXIVLNRDUHOCMM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27F3N2O5/c1-19(2,3)30-16(26)12-15(10-7-11-24-17(27)20(21,22)23)25-18(28)29-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,24,27)(H,25,28)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(phenylmethoxycarbonylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
tert-butyl (3S)-3-(phenylmethoxycarbonylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 432.44 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(phenylmethoxycarbonylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 11812069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).