4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid

C11H14ClNO4 — CID 171877702

IUPAC4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid
SMILESCc1cc(C(O)C(O)CC(=O)O)cc(Cl)c1N
InChIInChI=1S/C11H14ClNO4/c1-5-2-6(3-7(12)10(5)13)11(17)8(14)4-9(15)16/h2-3,8,11,14,17H,4,13H2,1H3,(H,15,16)
InChIKeyCIWNPMKCAVVEKW-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.10
Rot. Bonds4

About 4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid

4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171877702) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171877702
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid
SMILESCc1cc(C(O)C(O)CC(=O)O)cc(Cl)c1N
InChIInChI=1S/C11H14ClNO4/c1-5-2-6(3-7(12)10(5)13)11(17)8(14)4-9(15)16/h2-3,8,11,14,17H,4,13H2,1H3,(H,15,16)
InChIKeyCIWNPMKCAVVEKW-UHFFFAOYSA-N
XLogP1.10
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.10
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-(4-amino-3,5-dichlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877758
4-(4-amino-3,5-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899224
1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890244
4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877613
3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol
CID 170828087
4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
CID 171877975
4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878228
4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878356
4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878329
4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoic acid
CID 171877191
1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol
CID 170817836
1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171874142

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid (CID 171877702) is 4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid is Cc1cc(C(O)C(O)CC(=O)O)cc(Cl)c1N.
What is the InChIKey of 4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is CIWNPMKCAVVEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-5-2-6(3-7(12)10(5)13)11(17)8(14)4-9(15)16/h2-3,8,11,14,17H,4,13H2,1H3,(H,15,16).
What are the key properties of 4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid?
4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 259.69 g/mol, XLogP of 1.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).