(2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride

C11H12Cl3NO3 — CID 70542986

IUPAC(2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride
SMILESC[C@@H](C(=O)O)N(C(=O)C(Cl)Cl)c1ccccc1.Cl
InChIInChI=1S/C11H11Cl2NO3.ClH/c1-7(11(16)17)14(10(15)9(12)13)8-5-3-2-4-6-8;/h2-7,9H,1H3,(H,16,17);1H/t7-;/m0./s1
InChIKeyTUGSMCHMOOATSY-FJXQXJEOSA-N
MW312.58 g/mol
LogP2.72
Rot. Bonds4

About (2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride

(2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride (PubChem CID 70542986) has the molecular formula C11H12Cl3NO3 and a molecular weight of 312.58 g/mol. Its IUPAC name is (2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride
PubChem CID70542986
Molecular FormulaC11H12Cl3NO3
Molecular Weight312.58 g/mol
Exact Mass310.99
IUPAC Name(2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride
SMILESC[C@@H](C(=O)O)N(C(=O)C(Cl)Cl)c1ccccc1.Cl
InChIInChI=1S/C11H11Cl2NO3.ClH/c1-7(11(16)17)14(10(15)9(12)13)8-5-3-2-4-6-8;/h2-7,9H,1H3,(H,16,17);1H/t7-;/m0./s1
InChIKeyTUGSMCHMOOATSY-FJXQXJEOSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.58
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(N-acetylanilino)propanoic acid
CID 821173
(2S)-2-(N-carbamoylanilino)propanoic acid
CID 54468578
2-chloro-N-hydroxy-N-phenylpropanamide
CID 57100198
(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid
CID 150639121
(2S)-2-(N-methoxyanilino)propanoic acid
CID 54118972
(2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
CID 67649110
N-(3,4-dioxopentan-2-yl)-N-phenylacetamide
CID 15339252
(2S)-2-(N-sulfoanilino)propanoic acid
CID 69100244
2-[N-(carboxymethyl)anilino]propanoic acid
CID 66721985
2-(N-phosphonoanilino)propanoic acid
CID 138544038
(2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid
CID 70369471
(2S)-2-(N-(2-morpholin-4-ylacetyl)anilino)propanoic acid
CID 18658189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride (CID 70542986) is (2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride is C[C@@H](C(=O)O)N(C(=O)C(Cl)Cl)c1ccccc1.Cl.
What is the InChIKey of (2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride?
The InChIKey is TUGSMCHMOOATSY-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H11Cl2NO3.ClH/c1-7(11(16)17)14(10(15)9(12)13)8-5-3-2-4-6-8;/h2-7,9H,1H3,(H,16,17);1H/t7-;/m0./s1.
What are the key properties of (2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride?
(2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride has a molecular weight of 312.58 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride is sourced from PubChem (CID 70542986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).