methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate

C24H37N3O6 — CID 18019012

IUPACmethyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate
SMILESCCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1C
InChIInChI=1S/C24H37N3O6/c1-9-16(3)27(19(28)13-26-23(31)33-24(5,6)7)21(22(30)25-14-20(29)32-8)18-12-10-11-15(2)17(18)4/h10-12,16,21H,9,13-14H2,1-8H3,(H,25,30)(H,26,31)
InChIKeyKHXHBMBUFVRNSM-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.79
Rot. Bonds9

About methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18019012) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate
PubChem CID18019012
Molecular FormulaC24H37N3O6
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Namemethyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate
SMILESCCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1C
InChIInChI=1S/C24H37N3O6/c1-9-16(3)27(19(28)13-26-23(31)33-24(5,6)7)21(22(30)25-14-20(29)32-8)18-12-10-11-15(2)17(18)4/h10-12,16,21H,9,13-14H2,1-8H3,(H,25,30)(H,26,31)
InChIKeyKHXHBMBUFVRNSM-UHFFFAOYSA-N
XLogP2.79
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[butan-2-yl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019005
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 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18019010
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-[butan-2-yl-[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018819
methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18017392
tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020145
tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015297
tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017395
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate
CID 18015591
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015579
tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate
CID 18018809

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate (CID 18019012) is methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate is CCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1C.
What is the InChIKey of methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate?
The InChIKey is KHXHBMBUFVRNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O6/c1-9-16(3)27(19(28)13-26-23(31)33-24(5,6)7)21(22(30)25-14-20(29)32-8)18-12-10-11-15(2)17(18)4/h10-12,16,21H,9,13-14H2,1-8H3,(H,25,30)(H,26,31).
What are the key properties of methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 463.58 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18019012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).