3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid

C16H21NO3 — CID 76906064

IUPAC3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCCC(C)C(=O)NC(C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-4-11(2)16(20)17-12(3)14-8-5-13(6-9-14)7-10-15(18)19/h5-12H,4H2,1-3H3,(H,17,20)(H,18,19)
InChIKeySDGWTYIRLJKCCB-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.01
Rot. Bonds6

About 3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid

3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid (PubChem CID 76906064) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
PubChem CID76906064
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCCC(C)C(=O)NC(C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-4-11(2)16(20)17-12(3)14-8-5-13(6-9-14)7-10-15(18)19/h5-12H,4H2,1-3H3,(H,17,20)(H,18,19)
InChIKeySDGWTYIRLJKCCB-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 83150230
3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906001
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid
CID 77021756
(E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 109375021
(E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid
CID 114812640
3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77045146
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387348
3-[4-(3-methylpentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907240
3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907405
(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
CID 43273166
(2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid
CID 116865789

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid (CID 76906064) is 3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid is CCC(C)C(=O)NC(C)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is SDGWTYIRLJKCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-11(2)16(20)17-12(3)14-8-5-13(6-9-14)7-10-15(18)19/h5-12H,4H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid?
3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).