(3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid

C10H11Cl2NO2 — CID 2761638

IUPAC(3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid
SMILESN[C@H](CC(=O)O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H11Cl2NO2/c11-8-2-1-6(4-9(8)12)3-7(13)5-10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)/t7-/m0/s1
InChIKeyMVUQWYZNNRALPX-ZETCQYMHSA-N
MW248.11 g/mol
LogP2.34
Rot. Bonds4

About (3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid

(3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid (PubChem CID 2761638) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is (3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid
PubChem CID2761638
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Name(3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid
SMILESN[C@H](CC(=O)O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H11Cl2NO2/c11-8-2-1-6(4-9(8)12)3-7(13)5-10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)/t7-/m0/s1
InChIKeyMVUQWYZNNRALPX-ZETCQYMHSA-N
XLogP2.34
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 52.34
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
3-chloro-L-phenylalanine
CID 2761492
2-Chloro-L-phenylalanine
CID 2761491
Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-, hydrochloride (1:1)
CID 6602720
3,4-Dichloro-L-phenylalanine
CID 2761498
2-Amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid hydrochloride
CID 9926280

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid?
The IUPAC name of (3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid (CID 2761638) is (3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid?
The canonical SMILES for (3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid is N[C@H](CC(=O)O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid?
The InChIKey is MVUQWYZNNRALPX-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c11-8-2-1-6(4-9(8)12)3-7(13)5-10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid?
(3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid has a molecular weight of 248.11 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid is sourced from PubChem (CID 2761638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).