4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid

C10H13NO5 — CID 171877449

IUPAC4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
SMILESNc1cc(O)ccc1C(O)C(O)CC(=O)O
InChIInChI=1S/C10H13NO5/c11-7-3-5(12)1-2-6(7)10(16)8(13)4-9(14)15/h1-3,8,10,12-13,16H,4,11H2,(H,14,15)
InChIKeySRZSFLFIUFKFCV-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.16
Rot. Bonds4

About 4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid

4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171877449) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171877449
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
SMILESNc1cc(O)ccc1C(O)C(O)CC(=O)O
InChIInChI=1S/C10H13NO5/c11-7-3-5(12)1-2-6(7)10(16)8(13)4-9(14)15/h1-3,8,10,12-13,16H,4,11H2,(H,14,15)
InChIKeySRZSFLFIUFKFCV-UHFFFAOYSA-N
XLogP-0.16
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877376
3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid
CID 171877297
1-(2-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893574
3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899635
3-amino-4-(1-hydroxy-2-methylpropyl)phenol
CID 105439440
3-amino-3-(2-amino-5-hydroxyphenyl)propanoic acid
CID 55269173
3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanamide
CID 171898796
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877657
4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid
CID 171878770
4-(2-bromo-4-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878756
3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
CID 171878826

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid (CID 171877449) is 4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid is Nc1cc(O)ccc1C(O)C(O)CC(=O)O.
What is the InChIKey of 4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is SRZSFLFIUFKFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c11-7-3-5(12)1-2-6(7)10(16)8(13)4-9(14)15/h1-3,8,10,12-13,16H,4,11H2,(H,14,15).
What are the key properties of 4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid?
4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.16, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).