methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate

C17H23NO4 — CID 146100035

IUPACmethyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)C(C)(O)C(C)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-13(14-9-5-4-6-10-14)17(2,21)16(20)18-12-8-7-11-15(19)22-3/h4-7,9-11,13,21H,8,12H2,1-3H3,(H,18,20)/b11-7+
InChIKeyVFBOWMLWIVFJSD-YRNVUSSQSA-N
MW305.37 g/mol
LogP1.78
Rot. Bonds7

About methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate

methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate (PubChem CID 146100035) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate
PubChem CID146100035
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)C(C)(O)C(C)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-13(14-9-5-4-6-10-14)17(2,21)16(20)18-12-8-7-11-15(19)22-3/h4-7,9-11,13,21H,8,12H2,1-3H3,(H,18,20)/b11-7+
InChIKeyVFBOWMLWIVFJSD-YRNVUSSQSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-hydroxy-2-methyl-3-phenyl-N-(2-thiophen-2-ylethyl)butanamide
CID 124608254
2-hydroxy-N-[(2-methoxyphenyl)methyl]-2-methyl-3-phenylbutanamide
CID 122144681
methyl (E)-5-(benzylamino)pent-2-enoate
CID 11085308
methyl (E)-5-phenylsulfanylpent-2-enoate
CID 15864765
methyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate
CID 146100042
methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate
CID 146099713
(2S,3R)-2-hydroxy-2-methyl-3-phenyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 99635701
(2R,3R)-2-hydroxy-2-methyl-3-phenyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 99635703
(2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide
CID 124608859
[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 6450201
methyl (E,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyhept-2-enoate
CID 10835513
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate?
The IUPAC name of methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate (CID 146100035) is methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate is COC(=O)/C=C/CCNC(=O)C(C)(O)C(C)c1ccccc1.
What is the InChIKey of methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate?
The InChIKey is VFBOWMLWIVFJSD-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13(14-9-5-4-6-10-14)17(2,21)16(20)18-12-8-7-11-15(19)22-3/h4-7,9-11,13,21H,8,12H2,1-3H3,(H,18,20)/b11-7+.
What are the key properties of methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate?
methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate is sourced from PubChem (CID 146100035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).