potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid

C23H28KNO4 — CID 173034274

IUPACpotassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
SMILESC=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O.[H-].[K+]
InChIInChI=1S/C23H27NO4.K.H/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18;;/h5-13,20H,1,14-15H2,2-4H3,(H,24,27)(H,25,26);;/q;+1;-1/t20-;;/m0../s1
InChIKeyAQVDFPDFIUMRML-FJSYBICCSA-N
MW421.58 g/mol
LogP1.94
Rot. Bonds7

About potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid

potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid (PubChem CID 173034274) has the molecular formula C23H28KNO4 and a molecular weight of 421.58 g/mol. Its IUPAC name is potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Namepotassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
PubChem CID173034274
Molecular FormulaC23H28KNO4
Molecular Weight421.58 g/mol
Exact Mass421.17
IUPAC Namepotassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
SMILESC=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O.[H-].[K+]
InChIInChI=1S/C23H27NO4.K.H/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18;;/h5-13,20H,1,14-15H2,2-4H3,(H,24,27)(H,25,26);;/q;+1;-1/t20-;;/m0../s1
InChIKeyAQVDFPDFIUMRML-FJSYBICCSA-N
XLogP1.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dipotassium;2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate
CID 159005309
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 58027482
S-methyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanethioate
CID 144755445
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
(2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid
CID 167312432
methyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586988
methyl (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586987
3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 5162034
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
CID 102146078

Frequently Asked Questions

What is the IUPAC name of potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid (CID 173034274) is potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid is C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O.[H-].[K+].
What is the InChIKey of potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is AQVDFPDFIUMRML-FJSYBICCSA-N. The full InChI is InChI=1S/C23H27NO4.K.H/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18;;/h5-13,20H,1,14-15H2,2-4H3,(H,24,27)(H,25,26);;/q;+1;-1/t20-;;/m0../s1.
What are the key properties of potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid?
potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 421.58 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 173034274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).