(E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid

C14H17NO3 — CID 54866883

IUPAC(E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
SMILESCc1ccccc1CC(C)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H17NO3/c1-10-5-3-4-6-12(10)9-11(2)15-13(16)7-8-14(17)18/h3-8,11H,9H2,1-2H3,(H,15,16)(H,17,18)/b8-7+
InChIKeyPLUGGMSFXUJSKW-BQYQJAHWSA-N
MW247.29 g/mol
LogP1.68
Rot. Bonds5

About (E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid

(E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid (PubChem CID 54866883) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
PubChem CID54866883
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
SMILESCc1ccccc1CC(C)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H17NO3/c1-10-5-3-4-6-12(10)9-11(2)15-13(16)7-8-14(17)18/h3-8,11H,9H2,1-2H3,(H,15,16)(H,17,18)/b8-7+
InChIKeyPLUGGMSFXUJSKW-BQYQJAHWSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.68
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

N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 541803
2-methoxy-N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 47062728
2-(methylamino)-N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 60927229
(2S)-2-amino-N-[1-(2-methylphenyl)propan-2-yl]-2-phenylacetamide
CID 104897382
2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide
CID 54867370
2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide
CID 62854671
1-(2-hydroxy-1-phenylethyl)-3-[1-(2-methylphenyl)propan-2-yl]urea
CID 110901372
3-(ethylamino)-2-methyl-N-[1-(2-methylphenyl)propan-2-yl]propanamide
CID 62851503
(2S)-2-amino-N-[1-(2-methylphenyl)propan-2-yl]butanamide;hydrochloride
CID 119297318
4-fluoro-N-[1-(2-methylphenyl)propan-2-yl]benzamide
CID 47296505
(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
CID 54867885
2-amino-N-[1-(2-methylphenyl)propan-2-yl]-2-phenylpropanamide
CID 120589583

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid (CID 54866883) is (E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid is Cc1ccccc1CC(C)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid?
The InChIKey is PLUGGMSFXUJSKW-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-5-3-4-6-12(10)9-11(2)15-13(16)7-8-14(17)18/h3-8,11H,9H2,1-2H3,(H,15,16)(H,17,18)/b8-7+.
What are the key properties of (E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid?
(E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54866883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).