3-[(2,3-dimethoxybenzoyl)amino]butanoic acid

C13H17NO5 — CID 43240642

IUPAC3-[(2,3-dimethoxybenzoyl)amino]butanoic acid
SMILESCOc1cccc(C(=O)NC(C)CC(=O)O)c1OC
InChIInChI=1S/C13H17NO5/c1-8(7-11(15)16)14-13(17)9-5-4-6-10(18-2)12(9)19-3/h4-6,8H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyHAHFDMYCVOAXCN-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.30
Rot. Bonds6

About 3-[(2,3-dimethoxybenzoyl)amino]butanoic acid

3-[(2,3-dimethoxybenzoyl)amino]butanoic acid (PubChem CID 43240642) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[(2,3-dimethoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(2,3-dimethoxybenzoyl)amino]butanoic acid
PubChem CID43240642
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-[(2,3-dimethoxybenzoyl)amino]butanoic acid
SMILESCOc1cccc(C(=O)NC(C)CC(=O)O)c1OC
InChIInChI=1S/C13H17NO5/c1-8(7-11(15)16)14-13(17)9-5-4-6-10(18-2)12(9)19-3/h4-6,8H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyHAHFDMYCVOAXCN-UHFFFAOYSA-N
XLogP1.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid
CID 43410447
(3R)-3-[(2-methoxybenzoyl)amino]butanoic acid
CID 93262749
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
CID 62092430
2,3-dimethoxy-N-[(2R)-4-methylpentan-2-yl]benzamide
CID 837030
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2,3-dimethoxybenzamide
CID 95903703
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643
3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid
CID 119347863
2,3-dimethoxy-N-sulfanylbenzamide
CID 71771535
3-[(2-methoxypyridine-3-carbonyl)amino]butanoic acid
CID 43360879
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethoxybenzamide
CID 95601254
2,3-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide
CID 842039
2,3-dimethoxy-N-[1-(5-methylfuran-2-yl)ethyl]benzamide
CID 51187767

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethoxybenzoyl)amino]butanoic acid?
The IUPAC name of 3-[(2,3-dimethoxybenzoyl)amino]butanoic acid (CID 43240642) is 3-[(2,3-dimethoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-[(2,3-dimethoxybenzoyl)amino]butanoic acid?
The canonical SMILES for 3-[(2,3-dimethoxybenzoyl)amino]butanoic acid is COc1cccc(C(=O)NC(C)CC(=O)O)c1OC.
What is the InChIKey of 3-[(2,3-dimethoxybenzoyl)amino]butanoic acid?
The InChIKey is HAHFDMYCVOAXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(7-11(15)16)14-13(17)9-5-4-6-10(18-2)12(9)19-3/h4-6,8H,7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(2,3-dimethoxybenzoyl)amino]butanoic acid?
3-[(2,3-dimethoxybenzoyl)amino]butanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 43240642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).