ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate

C22H34N2O5 — CID 3130514

IUPACethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
SMILESCCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O5/c1-7-28-20(26)18(13-15(2)3)23-19(25)17(14-16-11-9-8-10-12-16)24-21(27)29-22(4,5)6/h8-12,15,17-18H,7,13-14H2,1-6H3,(H,23,25)(H,24,27)
InChIKeyVUKOENYOYRYAMX-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.22
Rot. Bonds9

About ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate

ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate (PubChem CID 3130514) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
PubChem CID3130514
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Nameethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
SMILESCCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O5/c1-7-28-20(26)18(13-15(2)3)23-19(25)17(14-16-11-9-8-10-12-16)24-21(27)29-22(4,5)6/h8-12,15,17-18H,7,13-14H2,1-6H3,(H,23,25)(H,24,27)
InChIKeyVUKOENYOYRYAMX-UHFFFAOYSA-N
XLogP3.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate?
The IUPAC name of ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate (CID 3130514) is ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate?
The canonical SMILES for ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate is CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate?
The InChIKey is VUKOENYOYRYAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-7-28-20(26)18(13-15(2)3)23-19(25)17(14-16-11-9-8-10-12-16)24-21(27)29-22(4,5)6/h8-12,15,17-18H,7,13-14H2,1-6H3,(H,23,25)(H,24,27).
What are the key properties of ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate?
ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate has a molecular weight of 406.52 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate is sourced from PubChem (CID 3130514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).