methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate

C21H31N3O7 — CID 18016837

IUPACmethyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccccc1C)N(CCO)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O7/c1-14-8-6-7-9-15(14)18(19(28)22-13-17(27)30-5)24(10-11-25)16(26)12-23-20(29)31-21(2,3)4/h6-9,18,25H,10-13H2,1-5H3,(H,22,28)(H,23,29)
InChIKeyKMTJRPPOXBUXJD-UHFFFAOYSA-N
MW437.49 g/mol
LogP0.67
Rot. Bonds9

About methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate (PubChem CID 18016837) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
PubChem CID18016837
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Namemethyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccccc1C)N(CCO)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O7/c1-14-8-6-7-9-15(14)18(19(28)22-13-17(27)30-5)24(10-11-25)16(26)12-23-20(29)31-21(2,3)4/h6-9,18,25H,10-13H2,1-5H3,(H,22,28)(H,23,29)
InChIKeyKMTJRPPOXBUXJD-UHFFFAOYSA-N
XLogP0.67
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18017017
tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18017003
methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-pentylamino]acetyl]amino]acetate
CID 18019327
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019674
tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020249
methyl 2-[[2-(2,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18020422
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016914
methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
CID 18039817
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016799
methyl 2-[[2-(4-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]acetate
CID 18017152
methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18020347
tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18017036

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate (CID 18016837) is methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccccc1C)N(CCO)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
The InChIKey is KMTJRPPOXBUXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-14-8-6-7-9-15(14)18(19(28)22-13-17(27)30-5)24(10-11-25)16(26)12-23-20(29)31-21(2,3)4/h6-9,18,25H,10-13H2,1-5H3,(H,22,28)(H,23,29).
What are the key properties of methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate has a molecular weight of 437.49 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18016837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).