3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid

C13H17NO5 — CID 43238754

IUPAC3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
SMILESCOCc1ccc(C(=O)NC(C(=O)O)C(C)O)cc1
InChIInChI=1S/C13H17NO5/c1-8(15)11(13(17)18)14-12(16)10-5-3-9(4-6-10)7-19-2/h3-6,8,11,15H,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyAEBPXCBQZLXUHJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.40
Rot. Bonds6

About 3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid

3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid (PubChem CID 43238754) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
PubChem CID43238754
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
SMILESCOCc1ccc(C(=O)NC(C(=O)O)C(C)O)cc1
InChIInChI=1S/C13H17NO5/c1-8(15)11(13(17)18)14-12(16)10-5-3-9(4-6-10)7-19-2/h3-6,8,11,15H,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyAEBPXCBQZLXUHJ-UHFFFAOYSA-N
XLogP0.40
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid (CID 43238754) is 3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid is COCc1ccc(C(=O)NC(C(=O)O)C(C)O)cc1.
What is the InChIKey of 3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid?
The InChIKey is AEBPXCBQZLXUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(15)11(13(17)18)14-12(16)10-5-3-9(4-6-10)7-19-2/h3-6,8,11,15H,7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid?
3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 43238754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).