4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid

C11H13NO4 — CID 141007256

IUPAC4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1cccc(C(CC(N)=O)C(=O)O)c1
InChIInChI=1S/C11H13NO4/c1-16-8-4-2-3-7(5-8)9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H2,12,13)(H,14,15)
InChIKeyTZQZYXRTXLVMQN-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.74
Rot. Bonds5

About 4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid

4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid (PubChem CID 141007256) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid
PubChem CID141007256
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1cccc(C(CC(N)=O)C(=O)O)c1
InChIInChI=1S/C11H13NO4/c1-16-8-4-2-3-7(5-8)9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H2,12,13)(H,14,15)
InChIKeyTZQZYXRTXLVMQN-UHFFFAOYSA-N
XLogP0.74
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-3-sulfanylpropanoic acid
CID 117243551
5-amino-2-(3-methoxyphenyl)pentanoic acid
CID 112511837
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
2-(3-methoxyphenyl)-3-phenoxypropanoic acid
CID 117243370
(2R)-2-(3-methoxyphenyl)pent-4-enoic acid
CID 124706268
(2R)-3-(2,2-dimethylpropanoylamino)-2-(3-methoxyphenyl)propanoic acid
CID 97262837
2-(3-methoxyphenyl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 82141396
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
(2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid
CID 27282104
3-cyclopentyl-2-(3-methoxyphenyl)propanoic acid
CID 22315267
methyl 3-methoxy-2-(3-methoxyphenyl)propanoate
CID 117243532
methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid (CID 141007256) is 4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid is COc1cccc(C(CC(N)=O)C(=O)O)c1.
What is the InChIKey of 4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid?
The InChIKey is TZQZYXRTXLVMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-16-8-4-2-3-7(5-8)9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H2,12,13)(H,14,15).
What are the key properties of 4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid?
4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 141007256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).