methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate

C23H34N4O7 — CID 18049537

IUPACmethyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1c(C)cccc1C)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N4O7/c1-13-9-8-10-14(2)18(13)19(20(30)25-12-17(29)33-7)27(6)21(31)15(11-16(24)28)26-22(32)34-23(3,4)5/h8-10,15,19H,11-12H2,1-7H3,(H2,24,28)(H,25,30)(H,26,32)
InChIKeyUKTRWLXOKPYOJO-UHFFFAOYSA-N
MW478.55 g/mol
LogP0.86
Rot. Bonds9

About methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18049537) has the molecular formula C23H34N4O7 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate
PubChem CID18049537
Molecular FormulaC23H34N4O7
Molecular Weight478.55 g/mol
Exact Mass478.24
IUPAC Namemethyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1c(C)cccc1C)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N4O7/c1-13-9-8-10-14(2)18(13)19(20(30)25-12-17(29)33-7)27(6)21(31)15(11-16(24)28)26-22(32)34-23(3,4)5/h8-10,15,19H,11-12H2,1-7H3,(H2,24,28)(H,25,30)(H,26,32)
InChIKeyUKTRWLXOKPYOJO-UHFFFAOYSA-N
XLogP0.86
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
CID 18049522
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate
CID 18050677
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18060727
ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate
CID 18032436
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18051637
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032423
methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18057517
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18051337
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18050106
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032430
tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050093
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate (CID 18049537) is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1c(C)cccc1C)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate?
The InChIKey is UKTRWLXOKPYOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O7/c1-13-9-8-10-14(2)18(13)19(20(30)25-12-17(29)33-7)27(6)21(31)15(11-16(24)28)26-22(32)34-23(3,4)5/h8-10,15,19H,11-12H2,1-7H3,(H2,24,28)(H,25,30)(H,26,32).
What are the key properties of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 478.55 g/mol, XLogP of 0.86, 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-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18049537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).