methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate

C21H29F3N2O6 — CID 10742703

IUPACmethyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H29F3N2O6/c1-20(2,3)32-18(28)25-12-6-5-7-16(17(27)30-4)26-19(29)31-13-14-8-10-15(11-9-14)21(22,23)24/h8-11,16H,5-7,12-13H2,1-4H3,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeyBMVCQNPFNSUHHF-INIZCTEOSA-N
MW462.47 g/mol
LogP4.17
Rot. Bonds9

About methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate

methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate (PubChem CID 10742703) has the molecular formula C21H29F3N2O6 and a molecular weight of 462.47 g/mol. Its IUPAC name is methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate
PubChem CID10742703
Molecular FormulaC21H29F3N2O6
Molecular Weight462.47 g/mol
Exact Mass462.20
IUPAC Namemethyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H29F3N2O6/c1-20(2,3)32-18(28)25-12-6-5-7-16(17(27)30-4)26-19(29)31-13-14-8-10-15(11-9-14)21(22,23)24/h8-11,16H,5-7,12-13H2,1-4H3,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeyBMVCQNPFNSUHHF-INIZCTEOSA-N
XLogP4.17
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate with MolForge

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Related Compounds

Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
benzyl N-[(1S)-1-{[(1R)-2-(tert-butoxy)-1-cyanoethyl]carbamoyl}-3-methylbutyl]carbamate
CID 23648420
Methyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoate
CID 294932
Methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)acetate
CID 4432220
N-((Phenylmethoxy)carbonyl)-L-leucyl-L-leucine
CID 7299379
Alanine, N-benzyloxycarbonyl-3-phenyl-, cyanomethyl ester, L-
CID 24313
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
epsilon-(Benzyloxycarbonyl)-L-lysine
CID 1715626
2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid
CID 246673
N-[(Phenylmethoxy)carbonyl]-L-isoleucine
CID 2724772
N-alpha-Benzyloxycarbonyl-L-lysine
CID 75172

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate?
The IUPAC name of methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate (CID 10742703) is methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate is COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate?
The InChIKey is BMVCQNPFNSUHHF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29F3N2O6/c1-20(2,3)32-18(28)25-12-6-5-7-16(17(27)30-4)26-19(29)31-13-14-8-10-15(11-9-14)21(22,23)24/h8-11,16H,5-7,12-13H2,1-4H3,(H,25,28)(H,26,29)/t16-/m0/s1.
What are the key properties of methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate?
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate has a molecular weight of 462.47 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate is sourced from PubChem (CID 10742703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).