methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate

C20H30N2O7 — CID 86753339

IUPACmethyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate
SMILESCOC(=O)c1c(O)ccc(CNC(=O)CCCCCNC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C20H30N2O7/c1-20(2,3)29-19(27)21-11-7-5-6-8-15(24)22-12-13-9-10-14(23)16(17(13)25)18(26)28-4/h9-10,23,25H,5-8,11-12H2,1-4H3,(H,21,27)(H,22,24)
InChIKeyQISHXWRQSMPUPL-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.59
Rot. Bonds9

About methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate

methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate (PubChem CID 86753339) has the molecular formula C20H30N2O7 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate
PubChem CID86753339
Molecular FormulaC20H30N2O7
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC Namemethyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate
SMILESCOC(=O)c1c(O)ccc(CNC(=O)CCCCCNC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C20H30N2O7/c1-20(2,3)29-19(27)21-11-7-5-6-8-15(24)22-12-13-9-10-14(23)16(17(13)25)18(26)28-4/h9-10,23,25H,5-8,11-12H2,1-4H3,(H,21,27)(H,22,24)
InChIKeyQISHXWRQSMPUPL-UHFFFAOYSA-N
XLogP2.59
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
CID 91124608
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
methyl 2-chloro-6-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 89467468
tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
CID 107731069

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate?
The IUPAC name of methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate (CID 86753339) is methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate?
The canonical SMILES for methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate is COC(=O)c1c(O)ccc(CNC(=O)CCCCCNC(=O)OC(C)(C)C)c1O.
What is the InChIKey of methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate?
The InChIKey is QISHXWRQSMPUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O7/c1-20(2,3)29-19(27)21-11-7-5-6-8-15(24)22-12-13-9-10-14(23)16(17(13)25)18(26)28-4/h9-10,23,25H,5-8,11-12H2,1-4H3,(H,21,27)(H,22,24).
What are the key properties of methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate?
methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate has a molecular weight of 410.47 g/mol, XLogP of 2.59, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dihydroxy-3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]benzoate is sourced from PubChem (CID 86753339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).