ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate

C25H39N3O6 — CID 18012531

IUPACethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccccc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H39N3O6/c1-9-33-19(29)15-16-26-21(30)20(18-13-11-10-12-14-18)28(24(3,4)5)22(31)17(2)27-23(32)34-25(6,7)8/h10-14,17,20H,9,15-16H2,1-8H3,(H,26,30)(H,27,32)
InChIKeyAYCUUOFKBHUFTR-UHFFFAOYSA-N
MW477.60 g/mol
LogP3.34
Rot. Bonds9

About ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate

ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate (PubChem CID 18012531) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
PubChem CID18012531
Molecular FormulaC25H39N3O6
Molecular Weight477.60 g/mol
Exact Mass477.28
IUPAC Nameethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccccc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H39N3O6/c1-9-33-19(29)15-16-26-21(30)20(18-13-11-10-12-14-18)28(24(3,4)5)22(31)17(2)27-23(32)34-25(6,7)8/h10-14,17,20H,9,15-16H2,1-8H3,(H,26,30)(H,27,32)
InChIKeyAYCUUOFKBHUFTR-UHFFFAOYSA-N
XLogP3.34
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]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

ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18012771
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18012532
ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18041076
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-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18059271
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18009741
ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18032481
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate
CID 18015381
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18063891
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18013161
ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate
CID 18011421

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate (CID 18012531) is ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccccc1)N(C(=O)C(C)NC(=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]propanoyl]amino]-2-phenylacetyl]amino]propanoate?
The InChIKey is AYCUUOFKBHUFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O6/c1-9-33-19(29)15-16-26-21(30)20(18-13-11-10-12-14-18)28(24(3,4)5)22(31)17(2)27-23(32)34-25(6,7)8/h10-14,17,20H,9,15-16H2,1-8H3,(H,26,30)(H,27,32).
What are the key properties of ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate?
ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate has a molecular weight of 477.60 g/mol, XLogP of 3.34, 9 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]propanoyl]amino]-2-phenylacetyl]amino]propanoate is sourced from PubChem (CID 18012531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).