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

C12H24N2O4 — CID 123437177

IUPACmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate
SMILESCOC(=O)CNCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-12(2,3)18-11(16)14-8-6-5-7-13-9-10(15)17-4/h13H,5-9H2,1-4H3,(H,14,16)
InChIKeyMJIYTWKBKJDAGV-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.05
Rot. Bonds7

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

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate (PubChem CID 123437177) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate
PubChem CID123437177
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate
SMILESCOC(=O)CNCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-12(2,3)18-11(16)14-8-6-5-7-13-9-10(15)17-4/h13H,5-9H2,1-4H3,(H,14,16)
InChIKeyMJIYTWKBKJDAGV-UHFFFAOYSA-N
XLogP1.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.05
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

tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid
CID 10423479
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
tert-butyl N-[4-(propylamino)butyl]carbamate
CID 86071285
methyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54383502
tert-butyl N-[3-(6-oxohexylamino)propyl]carbamate
CID 142525218
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
CID 58849446
CID 58849446
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate?
The IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate (CID 123437177) is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate.
What is the SMILES notation for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate?
The canonical SMILES for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate is COC(=O)CNCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate?
The InChIKey is MJIYTWKBKJDAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-12(2,3)18-11(16)14-8-6-5-7-13-9-10(15)17-4/h13H,5-9H2,1-4H3,(H,14,16).
What are the key properties of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate?
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate has a molecular weight of 260.33 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate is sourced from PubChem (CID 123437177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).