methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate

C26H31NO5 — CID 164667586

IUPACmethyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)/C=C(\C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H31NO5/c1-17(16-18(2)23(28)20-10-8-7-9-11-20)22(27-25(30)32-26(3,4)5)19-12-14-21(15-13-19)24(29)31-6/h7-17,22H,1-6H3,(H,27,30)/b18-16+/t17-,22-/m0/s1
InChIKeyGHXBRPYLNJADSO-KOUCGWBUSA-N
MW437.54 g/mol
LogP5.50
Rot. Bonds7

About methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate

methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate (PubChem CID 164667586) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate
PubChem CID164667586
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Namemethyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)/C=C(\C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H31NO5/c1-17(16-18(2)23(28)20-10-8-7-9-11-20)22(27-25(30)32-26(3,4)5)19-12-14-21(15-13-19)24(29)31-6/h7-17,22H,1-6H3,(H,27,30)/b18-16+/t17-,22-/m0/s1
InChIKeyGHXBRPYLNJADSO-KOUCGWBUSA-N
XLogP5.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
CID 102278469
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
tert-butyl N-(2-fluoro-3-oxo-1,3-diphenylpropyl)carbamate
CID 135034070
[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815130
tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate
CID 135004110
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate?
The IUPAC name of methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate (CID 164667586) is methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate is COC(=O)c1ccc([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)/C=C(\C)C(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate?
The InChIKey is GHXBRPYLNJADSO-KOUCGWBUSA-N. The full InChI is InChI=1S/C26H31NO5/c1-17(16-18(2)23(28)20-10-8-7-9-11-20)22(27-25(30)32-26(3,4)5)19-12-14-21(15-13-19)24(29)31-6/h7-17,22H,1-6H3,(H,27,30)/b18-16+/t17-,22-/m0/s1.
What are the key properties of methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate?
methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate has a molecular weight of 437.54 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate is sourced from PubChem (CID 164667586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).