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

C21H32N2O5 — CID 3103081

IUPACmethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C21H32N2O5/c1-7-14(2)17(23-20(26)28-21(3,4)5)18(24)22-16(19(25)27-6)13-15-11-9-8-10-12-15/h8-12,14,16-17H,7,13H2,1-6H3,(H,22,24)(H,23,26)
InChIKeyJTGLGPBZTRBHOC-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.83
Rot. Bonds8

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

methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate (PubChem CID 3103081) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
PubChem CID3103081
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C21H32N2O5/c1-7-14(2)17(23-20(26)28-21(3,4)5)18(24)22-16(19(25)27-6)13-15-11-9-8-10-12-15/h8-12,14,16-17H,7,13H2,1-6H3,(H,22,24)(H,23,26)
InChIKeyJTGLGPBZTRBHOC-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate (CID 3103081) is methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?
The InChIKey is JTGLGPBZTRBHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-7-14(2)17(23-20(26)28-21(3,4)5)18(24)22-16(19(25)27-6)13-15-11-9-8-10-12-15/h8-12,14,16-17H,7,13H2,1-6H3,(H,22,24)(H,23,26).
What are the key properties of methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?
methyl 2-[[3-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-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 3103081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).