(E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid

C23H27NO4 — CID 56846981

IUPAC(E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid
SMILESC/C(=C\[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H27NO4/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/h5-14,20H,15H2,1-4H3,(H,24,27)(H,25,26)/b16-14+/t20-/m0/s1
InChIKeyJXTNUXJSXXIIFE-VISDOYDDSA-N
MW381.47 g/mol
LogP4.82
Rot. Bonds6

About (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid

(E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid (PubChem CID 56846981) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid
PubChem CID56846981
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid
SMILESC/C(=C\[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H27NO4/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/h5-14,20H,15H2,1-4H3,(H,24,27)(H,25,26)/b16-14+/t20-/m0/s1
InChIKeyJXTNUXJSXXIIFE-VISDOYDDSA-N
XLogP4.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

CB 2201
CID 6444786
Benzeneethanamine, 4-butyl-N,alpha-dimethyl-, (E)-2-butenedioate (1:1)
CID 6445249
(2R,4S)-2-methyl-4-((2-methylpropan-2-yl)oxycarbonylamino)-5-(4-phenylphenyl)pentanoic acid
CID 46193546
(R,E)-ethyl 5-((1,1'-biphenyl)-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpent-2-enoate
CID 58027475
ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 45140337
(E)-(S)-5-Biphenyl-4-yl-4-(phosphonomethyl-amino)-pent-2-enoic acid
CID 44283801
2-Cyclohexen-1-amine, 5,5-diphenyl-N-methyl-, maleate
CID 6446304
2-Cyclohexen-1-amine, 4,4-diphenyl-N-methyl-, maleate
CID 6446307
(Z)-but-2-enedioic acid;N-[2-cyclohexyl-2-(4-methylphenyl)ethyl]cyclohexanamine
CID 12779975
(e)-4-(t-Butoxycarbonylamino)-5-phenylpent-2-enoic acid
CID 5365112
(e)-Ethyl 4-(t-butoxycarbonylamino)-5-phenyl-pent-2-enoate
CID 5365140
Methyl (2E)-4-[(tert-butoxycarbonyl)amino]-5-phenyl-2-pentenoate
CID 15598157

Frequently Asked Questions

What is the IUPAC name of (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid?
The IUPAC name of (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid (CID 56846981) is (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid.
What is the SMILES notation for (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid?
The canonical SMILES for (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid is C/C(=C\[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid?
The InChIKey is JXTNUXJSXXIIFE-VISDOYDDSA-N. The full InChI is InChI=1S/C23H27NO4/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/h5-14,20H,15H2,1-4H3,(H,24,27)(H,25,26)/b16-14+/t20-/m0/s1.
What are the key properties of (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid?
(E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid has a molecular weight of 381.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid is sourced from PubChem (CID 56846981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).