2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid

C15H17NO5 — CID 11748320

IUPAC2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid
SMILESC/C=C/C(=O)NC(CC(=O)c1cccc(OC)c1)C(=O)O
InChIInChI=1S/C15H17NO5/c1-3-5-14(18)16-12(15(19)20)9-13(17)10-6-4-7-11(8-10)21-2/h3-8,12H,9H2,1-2H3,(H,16,18)(H,19,20)/b5-3+
InChIKeyXMFBDFGDMRKQCX-HWKANZROSA-N
MW291.30 g/mol
LogP1.41
Rot. Bonds7

About 2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid

2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid (PubChem CID 11748320) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid
PubChem CID11748320
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid
SMILESC/C=C/C(=O)NC(CC(=O)c1cccc(OC)c1)C(=O)O
InChIInChI=1S/C15H17NO5/c1-3-5-14(18)16-12(15(19)20)9-13(17)10-6-4-7-11(8-10)21-2/h3-8,12H,9H2,1-2H3,(H,16,18)(H,19,20)/b5-3+
InChIKeyXMFBDFGDMRKQCX-HWKANZROSA-N
XLogP1.41
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759683
3-hydroxy-3-iodo-1-(3-methoxyphenyl)propan-1-one
CID 134358093
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43091753
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
3-amino-1-(3-methoxyphenyl)hexan-1-one
CID 116607861
1-(3-methoxyphenyl)-3-phenylpentan-1-one
CID 72785339
(2S)-4-methoxy-2-[[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63306930
2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid
CID 89123775
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
3-[(3-methoxybenzoyl)amino]butanoic acid
CID 43092439
4-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 103819638

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid (CID 11748320) is 2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid is C/C=C/C(=O)NC(CC(=O)c1cccc(OC)c1)C(=O)O.
What is the InChIKey of 2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid?
The InChIKey is XMFBDFGDMRKQCX-HWKANZROSA-N. The full InChI is InChI=1S/C15H17NO5/c1-3-5-14(18)16-12(15(19)20)9-13(17)10-6-4-7-11(8-10)21-2/h3-8,12H,9H2,1-2H3,(H,16,18)(H,19,20)/b5-3+.
What are the key properties of 2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid?
2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid has a molecular weight of 291.30 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 11748320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).