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

C46H54K2N2O8 — CID 159005309

IUPACdipotassium;2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate
SMILESC=C(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)[O-].CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)[O-].[K+].[K+]
InChIInChI=1S/C23H29NO4.C23H27NO4.2K/c2*1-16(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;;/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26);5-13,20H,1,14-15H2,2-4H3,(H,24,27)(H,25,26);;/q;;2*+1/p-2
InChIKeyZMACOHHRJDJTKA-UHFFFAOYSA-L
MW841.14 g/mol
LogP1.06
Rot. Bonds14

About 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

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 (PubChem CID 159005309) has the molecular formula C46H54K2N2O8 and a molecular weight of 841.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedipotassium;2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate
PubChem CID159005309
Molecular FormulaC46H54K2N2O8
Molecular Weight841.14 g/mol
Exact Mass840.32
IUPAC Namedipotassium;2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate
SMILESC=C(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)[O-].CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)[O-].[K+].[K+]
InChIInChI=1S/C23H29NO4.C23H27NO4.2K/c2*1-16(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;;/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26);5-13,20H,1,14-15H2,2-4H3,(H,24,27)(H,25,26);;/q;;2*+1/p-2
InChIKeyZMACOHHRJDJTKA-UHFFFAOYSA-L
XLogP1.06
TPSA156.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500841.14
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 173034274
(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
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
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
CID 102146078
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid
CID 169438942
(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid
CID 169438786
5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123323847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)[O-].CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)[O-].[K+].[K+].
What is the InChIKey of 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?
The InChIKey is ZMACOHHRJDJTKA-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29NO4.C23H27NO4.2K/c2*1-16(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;;/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26);5-13,20H,1,14-15H2,2-4H3,(H,24,27)(H,25,26);;/q;;2*+1/p-2.
What are the key properties of 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?
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 has a molecular weight of 841.14 g/mol, XLogP of 1.06, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159005309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).