methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate

C17H26N2O4 — CID 107243030

IUPACmethyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate
SMILESCOC(=O)C(C)Nc1cccc(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O4/c1-12(15(20)22-6)18-14-9-7-8-13(10-14)11-19(5)16(21)23-17(2,3)4/h7-10,12,18H,11H2,1-6H3
InChIKeyBMNCBACCLKMDLE-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.03
Rot. Bonds5

About methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate

methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate (PubChem CID 107243030) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate
PubChem CID107243030
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Namemethyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate
SMILESCOC(=O)C(C)Nc1cccc(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O4/c1-12(15(20)22-6)18-14-9-7-8-13(10-14)11-19(5)16(21)23-17(2,3)4/h7-10,12,18H,11H2,1-6H3
InChIKeyBMNCBACCLKMDLE-UHFFFAOYSA-N
XLogP3.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate with MolForge

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Related Compounds

tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]-N-methylcarbamate
CID 103936292
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate
CID 107242997
tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate
CID 42959152
methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate
CID 20738477
tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55647395
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
tert-butyl N-methyl-N-[[3-[(2-methylcyclopentyl)amino]phenyl]methyl]carbamate
CID 107243034
tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647789
tert-butyl N-methyl-N-[[3-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]phenyl]methyl]carbamate
CID 55851321
methyl 3-methyl-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]butanoate
CID 177063985

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate?
The IUPAC name of methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate (CID 107243030) is methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate.
What is the SMILES notation for methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate?
The canonical SMILES for methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate is COC(=O)C(C)Nc1cccc(CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate?
The InChIKey is BMNCBACCLKMDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-12(15(20)22-6)18-14-9-7-8-13(10-14)11-19(5)16(21)23-17(2,3)4/h7-10,12,18H,11H2,1-6H3.
What are the key properties of methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate?
methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate has a molecular weight of 322.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate is sourced from PubChem (CID 107243030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).