3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid

C11H15NO4 — CID 171877416

IUPAC3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid
SMILESCNc1ccc(C(O)C(O)CC(=O)O)cc1
InChIInChI=1S/C11H15NO4/c1-12-8-4-2-7(3-5-8)11(16)9(13)6-10(14)15/h2-5,9,11-13,16H,6H2,1H3,(H,14,15)
InChIKeyJMVRCNIWCNEXPW-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.60
Rot. Bonds5

About 3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid

3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid (PubChem CID 171877416) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid
PubChem CID171877416
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid
SMILESCNc1ccc(C(O)C(O)CC(=O)O)cc1
InChIInChI=1S/C11H15NO4/c1-12-8-4-2-7(3-5-8)11(16)9(13)6-10(14)15/h2-5,9,11-13,16H,6H2,1H3,(H,14,15)
InChIKeyJMVRCNIWCNEXPW-UHFFFAOYSA-N
XLogP0.60
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid
CID 171878043
(3R)-3-amino-3-[4-(methylamino)phenyl]propanoic acid
CID 130649436
3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid
CID 171877617
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878164
4-(4-fluorosulfonylphenyl)-3,4-dihydroxybutanoic acid
CID 171877991
4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348713
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878414
4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanamide
CID 171899571
4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878228
3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid
CID 171878428
ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate
CID 163492180

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid (CID 171877416) is 3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid is CNc1ccc(C(O)C(O)CC(=O)O)cc1.
What is the InChIKey of 3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid?
The InChIKey is JMVRCNIWCNEXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-12-8-4-2-7(3-5-8)11(16)9(13)6-10(14)15/h2-5,9,11-13,16H,6H2,1H3,(H,14,15).
What are the key properties of 3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid?
3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid is sourced from PubChem (CID 171877416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).