3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid

C13H17NO5 — CID 174393420

IUPAC3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC(CC(=O)O)Nc1ccccc1CO
InChIInChI=1S/C13H17NO5/c1-19-13(18)7-10(6-12(16)17)14-11-5-3-2-4-9(11)8-15/h2-5,10,14-15H,6-8H2,1H3,(H,16,17)
InChIKeyBYLJNCKJCDWRBE-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.00
Rot. Bonds7

About 3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid

3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid (PubChem CID 174393420) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid
PubChem CID174393420
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC(CC(=O)O)Nc1ccccc1CO
InChIInChI=1S/C13H17NO5/c1-19-13(18)7-10(6-12(16)17)14-11-5-3-2-4-9(11)8-15/h2-5,10,14-15H,6-8H2,1H3,(H,16,17)
InChIKeyBYLJNCKJCDWRBE-UHFFFAOYSA-N
XLogP1.00
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid
CID 139979888
(3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid
CID 46896557
[2-(1-phenylbutan-2-ylamino)phenyl]methanol
CID 79007205
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
[2-[[(2R,3R)-3-methylpentan-2-yl]amino]phenyl]methanol
CID 93275520
[2-[[(2S,3R)-3-methylpentan-2-yl]amino]phenyl]methanol
CID 93275522
(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 80741011
3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid
CID 64896269
ethane;N-[2-(hydroxymethyl)phenyl]acetamide
CID 91162619
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
N-[2-(hydroxymethyl)phenyl]acetamide;hydrochloride
CID 142950008
methyl (3R)-3-anilinobutanoate
CID 11333008

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid (CID 174393420) is 3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC(CC(=O)O)Nc1ccccc1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is BYLJNCKJCDWRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-19-13(18)7-10(6-12(16)17)14-11-5-3-2-4-9(11)8-15/h2-5,10,14-15H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid?
3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 174393420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).