ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate

C20H27NO6 — CID 139641956

IUPACditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate
SMILESCC(C)(C)OC(=O)C(NC(=O)CC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-19(2,3)26-17(24)16(18(25)27-20(4,5)6)21-15(23)12-14(22)13-10-8-7-9-11-13/h7-11,16H,12H2,1-6H3,(H,21,23)
InChIKeyIFVVQSUHTIZAQA-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.43
Rot. Bonds6

About ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate

ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate (PubChem CID 139641956) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate
PubChem CID139641956
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Nameditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate
SMILESCC(C)(C)OC(=O)C(NC(=O)CC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-19(2,3)26-17(24)16(18(25)27-20(4,5)6)21-15(23)12-14(22)13-10-8-7-9-11-13/h7-11,16H,12H2,1-6H3,(H,21,23)
InChIKeyIFVVQSUHTIZAQA-UHFFFAOYSA-N
XLogP2.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid
CID 110465900
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
CID 10564781
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14308414
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
CID 14132537
tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
CID 15001701
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid
CID 110465917
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate?
The IUPAC name of ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate (CID 139641956) is ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate.
What is the SMILES notation for ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate?
The canonical SMILES for ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate is CC(C)(C)OC(=O)C(NC(=O)CC(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate?
The InChIKey is IFVVQSUHTIZAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-19(2,3)26-17(24)16(18(25)27-20(4,5)6)21-15(23)12-14(22)13-10-8-7-9-11-13/h7-11,16H,12H2,1-6H3,(H,21,23).
What are the key properties of ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate?
ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate has a molecular weight of 377.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate is sourced from PubChem (CID 139641956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).