methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate

C23H35N3O7 — CID 18011662

IUPACmethyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate
SMILESCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(O)c(C)c1
InChIInChI=1S/C23H35N3O7/c1-8-11-26(21(30)15(3)25-22(31)33-23(4,5)6)19(20(29)24-13-18(28)32-7)16-9-10-17(27)14(2)12-16/h9-10,12,15,19,27H,8,11,13H2,1-7H3,(H,24,29)(H,25,31)
InChIKeyCVQWNNKRROGCCJ-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.18
Rot. Bonds9

About methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate

methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate (PubChem CID 18011662) has the molecular formula C23H35N3O7 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate
PubChem CID18011662
Molecular FormulaC23H35N3O7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Namemethyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate
SMILESCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(O)c(C)c1
InChIInChI=1S/C23H35N3O7/c1-8-11-26(21(30)15(3)25-22(31)33-23(4,5)6)19(20(29)24-13-18(28)32-7)16-9-10-17(27)14(2)12-16/h9-10,12,15,19,27H,8,11,13H2,1-7H3,(H,24,29)(H,25,31)
InChIKeyCVQWNNKRROGCCJ-UHFFFAOYSA-N
XLogP2.18
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18013087
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014215
methyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18048427
ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18014226
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040152
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014214
methyl 2-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propylamino]acetyl]amino]acetate
CID 18057217
methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18216179
methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
CID 18021067
methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate
CID 18011572
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18015074
tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]-3-phenylpropanoate
CID 18011660

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate (CID 18011662) is methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate is CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(O)c(C)c1.
What is the InChIKey of methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate?
The InChIKey is CVQWNNKRROGCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O7/c1-8-11-26(21(30)15(3)25-22(31)33-23(4,5)6)19(20(29)24-13-18(28)32-7)16-9-10-17(27)14(2)12-16/h9-10,12,15,19,27H,8,11,13H2,1-7H3,(H,24,29)(H,25,31).
What are the key properties of methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate?
methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate has a molecular weight of 465.55 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate is sourced from PubChem (CID 18011662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).