ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate

C24H37N3O6 — CID 18015591

IUPACethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cccc(C)c1C)N(CC)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H37N3O6/c1-8-27(19(28)15-26-23(31)33-24(5,6)7)21(18-12-10-11-16(3)17(18)4)22(30)25-14-13-20(29)32-9-2/h10-12,21H,8-9,13-15H2,1-7H3,(H,25,30)(H,26,31)
InChIKeyIBVIHZZJQWJDBD-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.79
Rot. Bonds10

About ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate (PubChem CID 18015591) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate
PubChem CID18015591
Molecular FormulaC24H37N3O6
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Nameethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cccc(C)c1C)N(CC)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H37N3O6/c1-8-27(19(28)15-26-23(31)33-24(5,6)7)21(18-12-10-11-16(3)17(18)4)22(30)25-14-13-20(29)32-9-2/h10-12,21H,8-9,13-15H2,1-7H3,(H,25,30)(H,26,31)
InChIKeyIBVIHZZJQWJDBD-UHFFFAOYSA-N
XLogP2.79
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
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 ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate 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-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015579
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate
CID 18015381
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18015456
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18013881
methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18017017
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]propanoate
CID 18036396
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate
CID 18036681
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate
CID 18037821
tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015552
ethyl 3-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
CID 18046941
ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18038361
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate
CID 18026421

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate (CID 18015591) is ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1C)N(CC)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate?
The InChIKey is IBVIHZZJQWJDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O6/c1-8-27(19(28)15-26-23(31)33-24(5,6)7)21(18-12-10-11-16(3)17(18)4)22(30)25-14-13-20(29)32-9-2/h10-12,21H,8-9,13-15H2,1-7H3,(H,25,30)(H,26,31).
What are the key properties of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate?
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate has a molecular weight of 463.58 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18015591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).