methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate

C21H32N2O5 — CID 3144747

IUPACmethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O5/c1-14(2)12-16(23-20(26)28-21(3,4)5)18(24)22-17(19(25)27-6)13-15-10-8-7-9-11-15/h7-11,14,16-17H,12-13H2,1-6H3,(H,22,24)(H,23,26)
InChIKeyVSHDSIZCAIEPCM-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.83
Rot. Bonds8

About methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate

methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate (PubChem CID 3144747) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
PubChem CID3144747
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O5/c1-14(2)12-16(23-20(26)28-21(3,4)5)18(24)22-17(19(25)27-6)13-15-10-8-7-9-11-15/h7-11,14,16-17H,12-13H2,1-6H3,(H,22,24)(H,23,26)
InChIKeyVSHDSIZCAIEPCM-UHFFFAOYSA-N
XLogP2.83
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate 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 methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate (CID 3144747) is methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?
The InChIKey is VSHDSIZCAIEPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-14(2)12-16(23-20(26)28-21(3,4)5)18(24)22-17(19(25)27-6)13-15-10-8-7-9-11-15/h7-11,14,16-17H,12-13H2,1-6H3,(H,22,24)(H,23,26).
What are the key properties of methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?
methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 392.50 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 3144747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).