(E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid

C16H21NO4 — CID 103022386

IUPAC(E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid
SMILESCOC(C)(C)CC(=O)Nc1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11-5-7-13(9-12(11)6-8-15(19)20)17-14(18)10-16(2,3)21-4/h5-9H,10H2,1-4H3,(H,17,18)(H,19,20)/b8-6+
InChIKeyHJKRVHUIIZVSNM-SOFGYWHQSA-N
MW291.35 g/mol
LogP2.85
Rot. Bonds6

About (E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid

(E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid (PubChem CID 103022386) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid
PubChem CID103022386
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid
SMILESCOC(C)(C)CC(=O)Nc1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11-5-7-13(9-12(11)6-8-15(19)20)17-14(18)10-16(2,3)21-4/h5-9H,10H2,1-4H3,(H,17,18)(H,19,20)/b8-6+
InChIKeyHJKRVHUIIZVSNM-SOFGYWHQSA-N
XLogP2.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 103022373
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
N-(4-aminophenyl)-3-methoxy-3-methylbutanamide
CID 103017558
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021982
N-(4-bromo-3-chlorophenyl)-3-methoxy-3-methylbutanamide
CID 107143639
3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 77011731
(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid
CID 109374942
3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid
CID 77011726
(E)-3-[2-fluoro-5-(3-methoxypropanoylamino)phenyl]prop-2-enoic acid
CID 104781352
3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid
CID 77069445
3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 54971431
(E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid
CID 134628684

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid (CID 103022386) is (E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid is COC(C)(C)CC(=O)Nc1ccc(C)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is HJKRVHUIIZVSNM-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-5-7-13(9-12(11)6-8-15(19)20)17-14(18)10-16(2,3)21-4/h5-9H,10H2,1-4H3,(H,17,18)(H,19,20)/b8-6+.
What are the key properties of (E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 103022386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).