methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate

C21H31N3O7 — CID 18017392

IUPACmethyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccccc1O)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H31N3O7/c1-13(2)24(16(26)11-23-20(29)31-21(3,4)5)18(14-9-7-8-10-15(14)25)19(28)22-12-17(27)30-6/h7-10,13,18,25H,11-12H2,1-6H3,(H,22,28)(H,23,29)
InChIKeyUERHDJUVGGBCDV-UHFFFAOYSA-N
MW437.49 g/mol
LogP1.48
Rot. Bonds8

About methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate

methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate (PubChem CID 18017392) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate
PubChem CID18017392
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Namemethyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccccc1O)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H31N3O7/c1-13(2)24(16(26)11-23-20(29)31-21(3,4)5)18(14-9-7-8-10-15(14)25)19(28)22-12-17(27)30-6/h7-10,13,18,25H,11-12H2,1-6H3,(H,22,28)(H,23,29)
InChIKeyUERHDJUVGGBCDV-UHFFFAOYSA-N
XLogP1.48
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[2-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017382
tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate
CID 18018809
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate
CID 18019012
tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017395
tert-butyl N-[2-[butan-2-yl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018811
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017553
tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017573
tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017485
methyl 2-[[2-(2-hydroxyphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
CID 18042757
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017369
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017454
methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
CID 18042187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate (CID 18017392) is methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccccc1O)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate?
The InChIKey is UERHDJUVGGBCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-13(2)24(16(26)11-23-20(29)31-21(3,4)5)18(14-9-7-8-10-15(14)25)19(28)22-12-17(27)30-6/h7-10,13,18,25H,11-12H2,1-6H3,(H,22,28)(H,23,29).
What are the key properties of methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate?
methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate has a molecular weight of 437.49 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate is sourced from PubChem (CID 18017392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).