ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate

C26H41N3O6 — CID 18018381

IUPACethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccc(CC)cc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H41N3O6/c1-9-18-11-13-19(14-12-18)22(23(32)27-16-15-21(31)34-10-2)29(25(3,4)5)20(30)17-28-24(33)35-26(6,7)8/h11-14,22H,9-10,15-17H2,1-8H3,(H,27,32)(H,28,33)
InChIKeyUHUSVEIKJRPYRW-UHFFFAOYSA-N
MW491.63 g/mol
LogP3.51
Rot. Bonds10

About ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate (PubChem CID 18018381) has the molecular formula C26H41N3O6 and a molecular weight of 491.63 g/mol. Its IUPAC name is ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
PubChem CID18018381
Molecular FormulaC26H41N3O6
Molecular Weight491.63 g/mol
Exact Mass491.30
IUPAC Nameethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccc(CC)cc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H41N3O6/c1-9-18-11-13-19(14-12-18)22(23(32)27-16-15-21(31)34-10-2)29(25(3,4)5)20(30)17-28-24(33)35-26(6,7)8/h11-14,22H,9-10,15-17H2,1-8H3,(H,27,32)(H,28,33)
InChIKeyUHUSVEIKJRPYRW-UHFFFAOYSA-N
XLogP3.51
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18018456
ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18041181
ethyl 3-[[2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate
CID 18019371
ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18032631
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylbutan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18065121
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18049731
ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18012531
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate
CID 18015381
ethyl 3-[[2-(4-ethylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate
CID 18046026
ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate
CID 18034341
ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18032916
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18063891

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate (CID 18018381) is ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(CC)cc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate?
The InChIKey is UHUSVEIKJRPYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O6/c1-9-18-11-13-19(14-12-18)22(23(32)27-16-15-21(31)34-10-2)29(25(3,4)5)20(30)17-28-24(33)35-26(6,7)8/h11-14,22H,9-10,15-17H2,1-8H3,(H,27,32)(H,28,33).
What are the key properties of ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate has a molecular weight of 491.63 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18018381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).