3-amino-3-(2,4-dichlorophenyl)propanoic acid

C9H9Cl2NO2 — CID 600035

IUPAC3-amino-3-(2,4-dichlorophenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H9Cl2NO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKeyQGHQDRDWQIHGKZ-UHFFFAOYSA-N
MW234.08 g/mol
LogP2.47
Rot. Bonds3

About 3-amino-3-(2,4-dichlorophenyl)propanoic acid

3-amino-3-(2,4-dichlorophenyl)propanoic acid (PubChem CID 600035) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is 3-amino-3-(2,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2,4-dichlorophenyl)propanoic acid
PubChem CID600035
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Name3-amino-3-(2,4-dichlorophenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H9Cl2NO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKeyQGHQDRDWQIHGKZ-UHFFFAOYSA-N
XLogP2.47
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Baclofen
CID 2284
Arbaclofen
CID 44602
Fenclonine
CID 4652
3-Amino-3-(4-chlorophenyl)propanoic acid
CID 344176
(S)-Baclofen
CID 44600
4-Chloro-L-phenylalanine
CID 736190
(2R)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 667429
Benzeneacetic acid, alpha-amino-4-chloro-
CID 587821
(3S)-3-amino-3-phenylpropanoic acid
CID 686704
2-Amino-2-(3-chlorophenyl)acetic acid
CID 290730
3-chloro-L-phenylalanine
CID 2761492
2-Chloro-L-phenylalanine
CID 2761491

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,4-dichlorophenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2,4-dichlorophenyl)propanoic acid (CID 600035) is 3-amino-3-(2,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2,4-dichlorophenyl)propanoic acid is NC(CC(=O)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-amino-3-(2,4-dichlorophenyl)propanoic acid?
The InChIKey is QGHQDRDWQIHGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14).
What are the key properties of 3-amino-3-(2,4-dichlorophenyl)propanoic acid?
3-amino-3-(2,4-dichlorophenyl)propanoic acid has a molecular weight of 234.08 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 600035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).