benzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C19H27NO4 — CID 11759407

IUPACbenzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC=C(CCCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO4/c1-15(17(21)23-14-16-11-6-5-7-12-16)10-8-9-13-20-18(22)24-19(2,3)4/h5-7,11-12H,1,8-10,13-14H2,2-4H3,(H,20,22)
InChIKeyLOEFZAIWJDDJGN-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.98
Rot. Bonds8

About benzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

benzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 11759407) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is benzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namebenzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID11759407
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namebenzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC=C(CCCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO4/c1-15(17(21)23-14-16-11-6-5-7-12-16)10-8-9-13-20-18(22)24-19(2,3)4/h5-7,11-12H,1,8-10,13-14H2,2-4H3,(H,20,22)
InChIKeyLOEFZAIWJDDJGN-UHFFFAOYSA-N
XLogP3.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Calpeptin
CID 73364
4-(((Benzyloxy)carbonyl)amino)butanoic acid
CID 21184
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
6-(((Phenylmethoxy)carbonyl)amino)hexanoic acid
CID 74758
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
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
Boc-Lys(Z)-OH
CID 2724765
Peptidyl ene diones, COOEt
CID 10983274
benzyl N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamate
CID 2532

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of benzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 11759407) is benzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for benzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for benzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C=C(CCCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is LOEFZAIWJDDJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-15(17(21)23-14-16-11-6-5-7-12-16)10-8-9-13-20-18(22)24-19(2,3)4/h5-7,11-12H,1,8-10,13-14H2,2-4H3,(H,20,22).
What are the key properties of benzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
benzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 333.43 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 11759407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).