2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid

C12H15Cl2NO3 — CID 118195784

IUPAC2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid
SMILESNC(Cc1cccc(OCC(Cl)CCl)c1)C(=O)O
InChIInChI=1S/C12H15Cl2NO3/c13-6-9(14)7-18-10-3-1-2-8(4-10)5-11(15)12(16)17/h1-4,9,11H,5-7,15H2,(H,16,17)
InChIKeyBVWLQTIRTYJUEF-UHFFFAOYSA-N
MW292.16 g/mol
LogP1.87
Rot. Bonds7

About 2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid

2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid (PubChem CID 118195784) has the molecular formula C12H15Cl2NO3 and a molecular weight of 292.16 g/mol. Its IUPAC name is 2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid
PubChem CID118195784
Molecular FormulaC12H15Cl2NO3
Molecular Weight292.16 g/mol
Exact Mass291.04
IUPAC Name2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid
SMILESNC(Cc1cccc(OCC(Cl)CCl)c1)C(=O)O
InChIInChI=1S/C12H15Cl2NO3/c13-6-9(14)7-18-10-3-1-2-8(4-10)5-11(15)12(16)17/h1-4,9,11H,5-7,15H2,(H,16,17)
InChIKeyBVWLQTIRTYJUEF-UHFFFAOYSA-N
XLogP1.87
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[3-(carboxymethoxy)phenyl]propanoic acid
CID 169025333
2-amino-3-[3-(2-fluoroethoxy)phenyl]propanoic acid
CID 144937795
2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid
CID 129143949
(2R)-2-amino-3-[3-(3,4-dichlorophenoxy)phenyl]propanoic acid
CID 70117929
(2S)-2-amino-3-[3-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid
CID 69316412
(2S)-2-amino-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-phenylpropanamide;hydrochloride
CID 119315356
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
2-amino-3-(3-carbamoylphenoxy)propanoic acid
CID 65442579

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid (CID 118195784) is 2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid is NC(Cc1cccc(OCC(Cl)CCl)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid?
The InChIKey is BVWLQTIRTYJUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3/c13-6-9(14)7-18-10-3-1-2-8(4-10)5-11(15)12(16)17/h1-4,9,11H,5-7,15H2,(H,16,17).
What are the key properties of 2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid?
2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid has a molecular weight of 292.16 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(2,3-dichloropropoxy)phenyl]propanoic acid is sourced from PubChem (CID 118195784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).