methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate

C16H19NO4 — CID 140620709

IUPACmethyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate
SMILESCOC(=O)C=CNC(=O)c1ccc(C(=O)CC(C)C)cc1
InChIInChI=1S/C16H19NO4/c1-11(2)10-14(18)12-4-6-13(7-5-12)16(20)17-9-8-15(19)21-3/h4-9,11H,10H2,1-3H3,(H,17,20)
InChIKeyMKSYYBVFIKTIQF-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.33
Rot. Bonds6

About methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate

methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate (PubChem CID 140620709) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate
PubChem CID140620709
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate
SMILESCOC(=O)C=CNC(=O)c1ccc(C(=O)CC(C)C)cc1
InChIInChI=1S/C16H19NO4/c1-11(2)10-14(18)12-4-6-13(7-5-12)16(20)17-9-8-15(19)21-3/h4-9,11H,10H2,1-3H3,(H,17,20)
InChIKeyMKSYYBVFIKTIQF-UHFFFAOYSA-N
XLogP2.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one
CID 82165274
ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate
CID 86701431
1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
3-[4-(3-methylbutanoyl)phenyl]propanoic acid
CID 94686145
N-[(Z)-5-chloropent-1-enyl]-4-methoxybenzamide
CID 132547490
N-[4-(3-methylbutanoyl)phenyl]propane-1-sulfonamide
CID 43339119
(3R)-3-(methoxyamino)-5-methyl-1-phenylhexan-1-one
CID 131856740
methyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate
CID 123165201
1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one
CID 158955383

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate?
The IUPAC name of methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate (CID 140620709) is methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate?
The canonical SMILES for methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate is COC(=O)C=CNC(=O)c1ccc(C(=O)CC(C)C)cc1.
What is the InChIKey of methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate?
The InChIKey is MKSYYBVFIKTIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11(2)10-14(18)12-4-6-13(7-5-12)16(20)17-9-8-15(19)21-3/h4-9,11H,10H2,1-3H3,(H,17,20).
What are the key properties of methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate?
methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate has a molecular weight of 289.33 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate is sourced from PubChem (CID 140620709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).