ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate

C25H39N3O6 — CID 18011421

IUPACethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate
SMILESCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1C
InChIInChI=1S/C25H39N3O6/c1-8-16-28(23(31)18(4)27-24(32)34-25(5,6)7)21(19-13-11-10-12-17(19)3)22(30)26-15-14-20(29)33-9-2/h10-13,18,21H,8-9,14-16H2,1-7H3,(H,26,30)(H,27,32)
InChIKeyLJLVBFFNXMJFKD-UHFFFAOYSA-N
MW477.60 g/mol
LogP3.26
Rot. Bonds11

About ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate

ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate (PubChem CID 18011421) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate
PubChem CID18011421
Molecular FormulaC25H39N3O6
Molecular Weight477.60 g/mol
Exact Mass477.28
IUPAC Nameethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate
SMILESCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1C
InChIInChI=1S/C25H39N3O6/c1-8-16-28(23(31)18(4)27-24(32)34-25(5,6)7)21(19-13-11-10-12-17(19)3)22(30)26-15-14-20(29)33-9-2/h10-13,18,21H,8-9,14-16H2,1-7H3,(H,26,30)(H,27,32)
InChIKeyLJLVBFFNXMJFKD-UHFFFAOYSA-N
XLogP3.26
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18047046
ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
CID 18045771
ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
CID 18023031
ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]propanoate
CID 18010716
methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate
CID 18011572
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18061011
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18013881
ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18012771
ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18012531
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011417
ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18014586
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18053031

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate (CID 18011421) is ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate is CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1C.
What is the InChIKey of ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate?
The InChIKey is LJLVBFFNXMJFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O6/c1-8-16-28(23(31)18(4)27-24(32)34-25(5,6)7)21(19-13-11-10-12-17(19)3)22(30)26-15-14-20(29)33-9-2/h10-13,18,21H,8-9,14-16H2,1-7H3,(H,26,30)(H,27,32).
What are the key properties of ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate?
ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate has a molecular weight of 477.60 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18011421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).