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

C21H32N2O5 — CID 2752558

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

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

methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate (PubChem CID 2752558) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
PubChem CID2752558
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O5/c1-14(2)12-17(19(25)27-6)22-18(24)16(13-15-10-8-7-9-11-15)23-20(26)28-21(3,4)5/h7-11,14,16-17H,12-13H2,1-6H3,(H,22,24)(H,23,26)
InChIKeyNUKWPDXDMGXCBV-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 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate (CID 2752558) is methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate?
The InChIKey is NUKWPDXDMGXCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-14(2)12-17(19(25)27-6)22-18(24)16(13-15-10-8-7-9-11-15)23-20(26)28-21(3,4)5/h7-11,14,16-17H,12-13H2,1-6H3,(H,22,24)(H,23,26).
What are the key properties of methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate?
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate 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 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate is sourced from PubChem (CID 2752558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).