methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate

C24H38N2O6 — CID 135022691

IUPACmethyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(CCNC(=O)OC(C)(C)C)c(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H38N2O6/c1-23(2,3)31-21(28)25-14-12-18-10-8-17(9-11-20(27)30-7)16-19(18)13-15-26-22(29)32-24(4,5)6/h8,10,16H,9,11-15H2,1-7H3,(H,25,28)(H,26,29)
InChIKeyUIQQZDJBEDHWDM-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.93
Rot. Bonds9

About methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate

methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate (PubChem CID 135022691) has the molecular formula C24H38N2O6 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
PubChem CID135022691
Molecular FormulaC24H38N2O6
Molecular Weight450.58 g/mol
Exact Mass450.27
IUPAC Namemethyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(CCNC(=O)OC(C)(C)C)c(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H38N2O6/c1-23(2,3)31-21(28)25-14-12-18-10-8-17(9-11-20(27)30-7)16-19(18)13-15-26-22(29)32-24(4,5)6/h8,10,16H,9,11-15H2,1-7H3,(H,25,28)(H,26,29)
InChIKeyUIQQZDJBEDHWDM-UHFFFAOYSA-N
XLogP3.93
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
CID 155189601
methyl 3-(3,4-dipentylphenyl)propanoate
CID 169030178
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate
CID 14779906
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate (CID 135022691) is methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate is COC(=O)CCc1ccc(CCNC(=O)OC(C)(C)C)c(CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate?
The InChIKey is UIQQZDJBEDHWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O6/c1-23(2,3)31-21(28)25-14-12-18-10-8-17(9-11-20(27)30-7)16-19(18)13-15-26-22(29)32-24(4,5)6/h8,10,16H,9,11-15H2,1-7H3,(H,25,28)(H,26,29).
What are the key properties of methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate?
methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate has a molecular weight of 450.58 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate is sourced from PubChem (CID 135022691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).