methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate

C23H24ClNO5 — CID 134947201

IUPACmethyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate
SMILESCOC(=O)[C@](NC(=O)OC(C)(C)C)(C(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H24ClNO5/c1-22(2,3)30-21(28)25-23(20(27)29-4,17-8-6-5-7-9-17)19(26)15-12-16-10-13-18(24)14-11-16/h5-15H,1-4H3,(H,25,28)/b15-12+/t23-/m1/s1
InChIKeyUYXPFNMTPDRKIH-MEWQITQSSA-N
MW429.90 g/mol
LogP4.52
Rot. Bonds6

About methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate

methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate (PubChem CID 134947201) has the molecular formula C23H24ClNO5 and a molecular weight of 429.90 g/mol. Its IUPAC name is methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate
PubChem CID134947201
Molecular FormulaC23H24ClNO5
Molecular Weight429.90 g/mol
Exact Mass429.13
IUPAC Namemethyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate
SMILESCOC(=O)[C@](NC(=O)OC(C)(C)C)(C(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H24ClNO5/c1-22(2,3)30-21(28)25-23(20(27)29-4,17-8-6-5-7-9-17)19(26)15-12-16-10-13-18(24)14-11-16/h5-15H,1-4H3,(H,25,28)/b15-12+/t23-/m1/s1
InChIKeyUYXPFNMTPDRKIH-MEWQITQSSA-N
XLogP4.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate with MolForge

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Related Compounds

2-{[(Tert-butoxy)carbonyl]amino}-2-(4-chlorophenyl)propanoic acid
CID 64146070
(R)-t-butoxycarbonylamino-(4-chloro-phenyl)-acetic Acid Methyl Ester
CID 56930596
Methyl 2-((tert-butoxycarbonyl)amino)-2-(4-chlorophenyl)acetate
CID 67065142
(S)-2-((tert-butoxycarbonyl)amino)-2-(4-chlorophenyl)propanoic acid
CID 167311450
tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate
CID 140875582
Diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 46845580
Boc-DL-N(OH)aMeGly(CO2Me)-Ph(4-Cl)
CID 102337464
methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154721802
ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154721805
Methyl 2-(4-chlorophenyl)-2-[[4-(difluoromethyl)benzoyl]amino]butanoate
CID 145889244
tert-butyl N-[(Z)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-5-phenylpent-4-en-2-yl]carbamate
CID 177424826
tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate
CID 177444463

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate?
The IUPAC name of methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate (CID 134947201) is methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate.
What is the SMILES notation for methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate?
The canonical SMILES for methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate is COC(=O)[C@](NC(=O)OC(C)(C)C)(C(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate?
The InChIKey is UYXPFNMTPDRKIH-MEWQITQSSA-N. The full InChI is InChI=1S/C23H24ClNO5/c1-22(2,3)30-21(28)25-23(20(27)29-4,17-8-6-5-7-9-17)19(26)15-12-16-10-13-18(24)14-11-16/h5-15H,1-4H3,(H,25,28)/b15-12+/t23-/m1/s1.
What are the key properties of methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate?
methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate has a molecular weight of 429.90 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate is sourced from PubChem (CID 134947201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).