(2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid

C11H13Cl2NO2 — CID 94693271

IUPAC(2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
SMILESCN(C)[C@@H](Cc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C11H13Cl2NO2/c1-14(2)9(11(15)16)6-7-4-3-5-8(12)10(7)13/h3-5,9H,6H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyXARICQZPKHJCEN-VIFPVBQESA-N
MW262.14 g/mol
LogP2.55
Rot. Bonds4

About (2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid

(2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid (PubChem CID 94693271) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is (2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
PubChem CID94693271
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name(2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
SMILESCN(C)[C@@H](Cc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C11H13Cl2NO2/c1-14(2)9(11(15)16)6-7-4-3-5-8(12)10(7)13/h3-5,9H,6H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyXARICQZPKHJCEN-VIFPVBQESA-N
XLogP2.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
CID 82133187
(2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid
CID 94687971
3-bromo-4-(2,3-dichlorophenyl)butan-2-one
CID 62394098
(2,3-dichlorophenyl)methyl-methylcarbamic acid
CID 23189896
2-(2-chlorophenyl)-3-(2,3-dichlorophenyl)propanoic acid
CID 107307183
3-[(2,3-dichlorophenyl)methyl]pentan-2-one
CID 107307026
N-[(2,3-dichlorophenyl)methyl]-N-methylbenzamide
CID 60628158
2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid
CID 83969872
1-(2,3-dichlorophenyl)propan-2-ol;methanol
CID 144705964
1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene
CID 69184246
3-(2,3-dichlorophenyl)-2-thiophen-2-ylpropanoic acid
CID 83954863
1-(2,3-dichlorophenyl)-3-methylbut-3-en-2-one
CID 107308061

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid?
The IUPAC name of (2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid (CID 94693271) is (2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid?
The canonical SMILES for (2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid is CN(C)[C@@H](Cc1cccc(Cl)c1Cl)C(=O)O.
What is the InChIKey of (2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid?
The InChIKey is XARICQZPKHJCEN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c1-14(2)9(11(15)16)6-7-4-3-5-8(12)10(7)13/h3-5,9H,6H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid?
(2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid has a molecular weight of 262.14 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid is sourced from PubChem (CID 94693271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).