3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid

C12H15Cl2NO2 — CID 11173428

IUPAC3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid
SMILESCC(Cc1ccc(Cl)cc1Cl)C(N)CC(=O)O
InChIInChI=1S/C12H15Cl2NO2/c1-7(11(15)6-12(16)17)4-8-2-3-9(13)5-10(8)14/h2-3,5,7,11H,4,6,15H2,1H3,(H,16,17)
InChIKeyVIGFVNORGHGEQC-UHFFFAOYSA-N
MW276.16 g/mol
LogP2.97
Rot. Bonds5

About 3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid

3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid (PubChem CID 11173428) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid
PubChem CID11173428
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid
SMILESCC(Cc1ccc(Cl)cc1Cl)C(N)CC(=O)O
InChIInChI=1S/C12H15Cl2NO2/c1-7(11(15)6-12(16)17)4-8-2-3-9(13)5-10(8)14/h2-3,5,7,11H,4,6,15H2,1H3,(H,16,17)
InChIKeyVIGFVNORGHGEQC-UHFFFAOYSA-N
XLogP2.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.97
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
2-Chloro-L-phenylalanine
CID 2761491
4-Amino-3-(2-chlorophenyl)butanoic acid
CID 21950279
Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-, hydrochloride (1:1)
CID 6602720
(3R)-4-amino-3-(2-chlorophenyl)butanoic acid
CID 44297702
4-Chloro-DL-phenylalanine methyl ester hydrochloride
CID 2733277

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid?
The IUPAC name of 3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid (CID 11173428) is 3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid.
What is the SMILES notation for 3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid?
The canonical SMILES for 3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid is CC(Cc1ccc(Cl)cc1Cl)C(N)CC(=O)O.
What is the InChIKey of 3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid?
The InChIKey is VIGFVNORGHGEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-7(11(15)6-12(16)17)4-8-2-3-9(13)5-10(8)14/h2-3,5,7,11H,4,6,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid?
3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid has a molecular weight of 276.16 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2,4-dichlorophenyl)-4-methylpentanoic acid is sourced from PubChem (CID 11173428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).