methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate

C16H30N2O5 — CID 164886523

IUPACmethyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)NCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5/c1-16(2,3)23-15(21)18-12-8-7-11-17-13(19)9-5-6-10-14(20)22-4/h5-12H2,1-4H3,(H,17,19)(H,18,21)
InChIKeyWFEFRBFUCCXDDR-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.14
Rot. Bonds10

About methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate

methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate (PubChem CID 164886523) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
PubChem CID164886523
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Namemethyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)NCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5/c1-16(2,3)23-15(21)18-12-8-7-11-17-13(19)9-5-6-10-14(20)22-4/h5-12H2,1-4H3,(H,17,19)(H,18,21)
InChIKeyWFEFRBFUCCXDDR-UHFFFAOYSA-N
XLogP2.14
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.14
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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Related Compounds

methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate
CID 22088707
methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide
CID 158570553
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
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-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
CID 91124608
tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate
CID 54132798
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate?
The IUPAC name of methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate (CID 164886523) is methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate?
The canonical SMILES for methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate is COC(=O)CCCCC(=O)NCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate?
The InChIKey is WFEFRBFUCCXDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-16(2,3)23-15(21)18-12-8-7-11-17-13(19)9-5-6-10-14(20)22-4/h5-12H2,1-4H3,(H,17,19)(H,18,21).
What are the key properties of methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate?
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate has a molecular weight of 330.43 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate is sourced from PubChem (CID 164886523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).