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

C9H9Cl2NO2 — CID 2761498

IUPAC(2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKeyNRCSJHVDTAAISV-QMMMGPOBSA-N
MW234.08 g/mol
LogP1.95
Rot. Bonds3

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

(2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 2761498) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID2761498
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Name(2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKeyNRCSJHVDTAAISV-QMMMGPOBSA-N
XLogP1.95
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 ≤ 51.95
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
Phenylalanine, 4-chloro-, methyl ester
CID 26532
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 (2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid (CID 2761498) is (2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid is N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is NRCSJHVDTAAISV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid?
(2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 234.08 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 2761498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).