ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate

C25H39N3O6 — CID 18009906

IUPACethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccc(C)c(C)c1)N(CC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O6/c1-9-28(23(31)18(5)27-24(32)34-25(6,7)8)21(19-12-11-16(3)17(4)15-19)22(30)26-14-13-20(29)33-10-2/h11-12,15,18,21H,9-10,13-14H2,1-8H3,(H,26,30)(H,27,32)
InChIKeyKCNKKBRYGJVNAK-UHFFFAOYSA-N
MW477.60 g/mol
LogP3.18
Rot. Bonds10

About ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (PubChem CID 18009906) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
PubChem CID18009906
Molecular FormulaC25H39N3O6
Molecular Weight477.60 g/mol
Exact Mass477.28
IUPAC Nameethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccc(C)c(C)c1)N(CC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O6/c1-9-28(23(31)18(5)27-24(32)34-25(6,7)8)21(19-12-11-16(3)17(4)15-19)22(30)26-14-13-20(29)33-10-2/h11-12,15,18,21H,9-10,13-14H2,1-8H3,(H,26,30)(H,27,32)
InChIKeyKCNKKBRYGJVNAK-UHFFFAOYSA-N
XLogP3.18
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18009741
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
CID 18055506
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009893
ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18012186
ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18014226
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18013371
ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18024726
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]propanoate
CID 18033561
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18058926
ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18018741
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18011271
ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18058641

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (CID 18009906) is ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(C)c(C)c1)N(CC)C(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?
The InChIKey is KCNKKBRYGJVNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O6/c1-9-28(23(31)18(5)27-24(32)34-25(6,7)8)21(19-12-11-16(3)17(4)15-19)22(30)26-14-13-20(29)33-10-2/h11-12,15,18,21H,9-10,13-14H2,1-8H3,(H,26,30)(H,27,32).
What are the key properties of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate has a molecular weight of 477.60 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18009906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).