methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate

C17H23NO5 — CID 71818854

IUPACmethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
SMILESCOC(=O)CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-13(14(19)11-15(20)22-4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,21)/t13-/m1/s1
InChIKeyQRKZVTSVPKOTEG-CYBMUJFWSA-N
MW321.37 g/mol
LogP2.25
Rot. Bonds6

About methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate

methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate (PubChem CID 71818854) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
PubChem CID71818854
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
SMILESCOC(=O)CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-13(14(19)11-15(20)22-4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,21)/t13-/m1/s1
InChIKeyQRKZVTSVPKOTEG-CYBMUJFWSA-N
XLogP2.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
The IUPAC name of methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate (CID 71818854) is methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate.
What is the SMILES notation for methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
The canonical SMILES for methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate is COC(=O)CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
The InChIKey is QRKZVTSVPKOTEG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-13(14(19)11-15(20)22-4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,21)/t13-/m1/s1.
What are the key properties of methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate has a molecular weight of 321.37 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 71818854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).