3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid

C14H19NO5 — CID 119347863

IUPAC3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid
SMILESCOc1cccc(OC)c1CC(=O)NC(C)CC(=O)O
InChIInChI=1S/C14H19NO5/c1-9(7-14(17)18)15-13(16)8-10-11(19-2)5-4-6-12(10)20-3/h4-6,9H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyMSTMDQVAOTXNAW-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.23
Rot. Bonds7

About 3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid

3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid (PubChem CID 119347863) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid
PubChem CID119347863
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid
SMILESCOc1cccc(OC)c1CC(=O)NC(C)CC(=O)O
InChIInChI=1S/C14H19NO5/c1-9(7-14(17)18)15-13(16)8-10-11(19-2)5-4-6-12(10)20-3/h4-6,9H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyMSTMDQVAOTXNAW-UHFFFAOYSA-N
XLogP1.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]pentanoic acid
CID 120689371
3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid
CID 43092444
(3R)-3-[(2-methoxybenzoyl)amino]butanoic acid
CID 93262749
3-[(2,3-dimethoxybenzoyl)amino]butanoic acid
CID 43240642
N-[(2S)-butan-2-yl]-3-(2,6-dimethoxyphenyl)propanamide
CID 100789348
N-[(2R)-butan-2-yl]-2-(2-methoxyphenyl)acetamide
CID 40537959
(2S)-2-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 57102690
(2R)-2-(2,4-difluorophenyl)-2-[[2-(2,6-dimethoxyphenyl)acetyl]amino]acetic acid
CID 97259424
3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 43240713
2-(2,6-dimethoxyphenyl)-N-[2-(methylamino)ethyl]acetamide
CID 119502745
3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540927
(3R)-3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]butanoic acid
CID 97234234

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid (CID 119347863) is 3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid is COc1cccc(OC)c1CC(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid?
The InChIKey is MSTMDQVAOTXNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(7-14(17)18)15-13(16)8-10-11(19-2)5-4-6-12(10)20-3/h4-6,9H,7-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid?
3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 119347863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).