(E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid

C16H21NO3 — CID 107580206

IUPAC(E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(NC(=O)C(C)C(C)C)c1
InChIInChI=1S/C16H21NO3/c1-10(2)12(4)16(20)17-14-8-11(3)7-13(9-14)5-6-15(18)19/h5-10,12H,1-4H3,(H,17,20)(H,18,19)/b6-5+
InChIKeyBYXGJSVWPBVIHC-AATRIKPKSA-N
MW275.35 g/mol
LogP3.32
Rot. Bonds5

About (E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid

(E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid (PubChem CID 107580206) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid
PubChem CID107580206
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(NC(=O)C(C)C(C)C)c1
InChIInChI=1S/C16H21NO3/c1-10(2)12(4)16(20)17-14-8-11(3)7-13(9-14)5-6-15(18)19/h5-10,12H,1-4H3,(H,17,20)(H,18,19)/b6-5+
InChIKeyBYXGJSVWPBVIHC-AATRIKPKSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.32
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-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580250
(E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid
CID 107580334
(E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 107580197
(E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580193
(E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580033
(E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580382
(E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 107739291
(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid
CID 115867128
(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746437
4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid
CID 79049167
3-amino-N-(3,5-dimethylphenyl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119673932
(E)-3-[3-[(2-amino-4-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339756

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid (CID 107580206) is (E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cc(NC(=O)C(C)C(C)C)c1.
What is the InChIKey of (E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid?
The InChIKey is BYXGJSVWPBVIHC-AATRIKPKSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10(2)12(4)16(20)17-14-8-11(3)7-13(9-14)5-6-15(18)19/h5-10,12H,1-4H3,(H,17,20)(H,18,19)/b6-5+.
What are the key properties of (E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 107580206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).