3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid

C16H21NO3 — CID 76907706

IUPAC3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)CC(=O)N(C)Cc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-12(2)9-15(18)17(3)11-14-6-4-5-13(10-14)7-8-16(19)20/h4-8,10,12H,9,11H2,1-3H3,(H,19,20)
InChIKeyQYSZMLHQEKTWEZ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.79
Rot. Bonds6

About 3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76907706) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76907706
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)CC(=O)N(C)Cc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-12(2)9-15(18)17(3)11-14-6-4-5-13(10-14)7-8-16(19)20/h4-8,10,12H,9,11H2,1-3H3,(H,19,20)
InChIKeyQYSZMLHQEKTWEZ-UHFFFAOYSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
3-[3-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907769
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618
(E)-3-[3-[[3-hydroxybutyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 113499840
N-[[3-(aminomethyl)phenyl]methyl]-N,3-dimethylbutanamide
CID 43248665
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061618
(E)-3-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54994969
3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77017482
(E)-3-[3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061711

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76907706) is 3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid is CC(C)CC(=O)N(C)Cc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is QYSZMLHQEKTWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(2)9-15(18)17(3)11-14-6-4-5-13(10-14)7-8-16(19)20/h4-8,10,12H,9,11H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).