2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid

C11H13NO5 — CID 60712906

IUPAC2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(OCCC(N)=O)c1
InChIInChI=1S/C11H13NO5/c1-16-7-2-3-8(11(14)15)9(6-7)17-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H2,12,13)(H,14,15)
InChIKeySZSBKTBHMKZMBU-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.65
Rot. Bonds6

About 2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid

2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid (PubChem CID 60712906) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid
PubChem CID60712906
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(OCCC(N)=O)c1
InChIInChI=1S/C11H13NO5/c1-16-7-2-3-8(11(14)15)9(6-7)17-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H2,12,13)(H,14,15)
InChIKeySZSBKTBHMKZMBU-UHFFFAOYSA-N
XLogP0.65
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-formyl-5-methoxyphenoxy)propanamide
CID 61268492
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
3-[2-(2-aminopropyl)-5-methoxyphenoxy]propanamide
CID 61269487
4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190587
N-[2-(3-amino-3-oxopropoxy)phenyl]-2,4-dimethoxybenzamide
CID 55769477
2-but-2-enoxy-4-methoxybenzoic acid
CID 61379318
4-methoxy-2-(2-naphthalen-2-yloxyethoxy)benzoic acid
CID 22687818
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
4-methoxy-2-(2-phenoxyethoxy)benzamide
CID 18085843
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
3-(2-amino-5-methoxyphenoxy)propanoic acid
CID 102702334

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid?
The IUPAC name of 2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid (CID 60712906) is 2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid?
The canonical SMILES for 2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(OCCC(N)=O)c1.
What is the InChIKey of 2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid?
The InChIKey is SZSBKTBHMKZMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-16-7-2-3-8(11(14)15)9(6-7)17-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H2,12,13)(H,14,15).
What are the key properties of 2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid?
2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid is sourced from PubChem (CID 60712906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).