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

C10H12ClNO4 — CID 171877376

IUPAC4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid
SMILESNc1cc(Cl)ccc1C(O)C(O)CC(=O)O
InChIInChI=1S/C10H12ClNO4/c11-5-1-2-6(7(12)3-5)10(16)8(13)4-9(14)15/h1-3,8,10,13,16H,4,12H2,(H,14,15)
InChIKeyVUUKTJSZQSODOP-UHFFFAOYSA-N
MW245.66 g/mol
LogP0.79
Rot. Bonds4

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

4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171877376) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is 4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid
PubChem CID171877376
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Name4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid
SMILESNc1cc(Cl)ccc1C(O)C(O)CC(=O)O
InChIInChI=1S/C10H12ClNO4/c11-5-1-2-6(7(12)3-5)10(16)8(13)4-9(14)15/h1-3,8,10,13,16H,4,12H2,(H,14,15)
InChIKeyVUUKTJSZQSODOP-UHFFFAOYSA-N
XLogP0.79
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877449
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877711
2-(2-amino-4-chlorophenyl)-2-hydroxyacetic acid
CID 119022800
4-(5-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877710
4-(2,5-dichloro-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877633
4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanamide
CID 171900253
4-(5-chloro-3-fluoro-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877631
3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899635
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884542
3-(4-chloro-2-methylphenyl)-3-hydroxypropanoic acid
CID 104880183
4-(4-amino-3,5-dichlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877758

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid (CID 171877376) is 4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid is Nc1cc(Cl)ccc1C(O)C(O)CC(=O)O.
What is the InChIKey of 4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is VUUKTJSZQSODOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c11-5-1-2-6(7(12)3-5)10(16)8(13)4-9(14)15/h1-3,8,10,13,16H,4,12H2,(H,14,15).
What are the key properties of 4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid?
4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 245.66 g/mol, XLogP of 0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).