(2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid

C14H19NO6S — CID 71312478

IUPAC(2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid
SMILESCCc1cccc(C)c1N(C(=O)CS(=O)(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C14H19NO6S/c1-4-11-7-5-6-9(2)13(11)15(10(3)14(17)18)12(16)8-22(19,20)21/h5-7,10H,4,8H2,1-3H3,(H,17,18)(H,19,20,21)/t10-/m0/s1
InChIKeyWOXWIWNBIJDJHI-JTQLQIEISA-N
MW329.37 g/mol
LogP1.25
Rot. Bonds6

About (2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid

(2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid (PubChem CID 71312478) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is (2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid
PubChem CID71312478
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name(2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid
SMILESCCc1cccc(C)c1N(C(=O)CS(=O)(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C14H19NO6S/c1-4-11-7-5-6-9(2)13(11)15(10(3)14(17)18)12(16)8-22(19,20)21/h5-7,10H,4,8H2,1-3H3,(H,17,18)(H,19,20,21)/t10-/m0/s1
InChIKeyWOXWIWNBIJDJHI-JTQLQIEISA-N
XLogP1.25
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Metolachlor OA
CID 15842092
Metolachlor ethanesulfonic acid
CID 6426849
Acetochlor ESA
CID 6426848
alachlor ESA
CID 115236
N-(malonyl)-N-(2,6-xylyl)-DL-alanine
CID 13456436
rac-Metalaxyl Carboxylic Acid
CID 13073467
dimethachlor ESA
CID 86290104
(R)-Metalaxyl acid
CID 57183928
N-(Carboxycarbonyl)-N-(2-ethyl-6-methylphenyl)-L-alanine
CID 71312482
(2R)-2-(N-(2-Hydroxyacetyl)-2,6-dimethylanilino)propanoic acid
CID 139594922
(2R)-2-(2,6-dimethyl-N-oxaloanilino)propanoic acid
CID 139595050
2-[N-(Carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid
CID 139596232

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid?
The IUPAC name of (2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid (CID 71312478) is (2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid.
What is the SMILES notation for (2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid?
The canonical SMILES for (2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid is CCc1cccc(C)c1N(C(=O)CS(=O)(=O)O)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid?
The InChIKey is WOXWIWNBIJDJHI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19NO6S/c1-4-11-7-5-6-9(2)13(11)15(10(3)14(17)18)12(16)8-22(19,20)21/h5-7,10H,4,8H2,1-3H3,(H,17,18)(H,19,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid?
(2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid has a molecular weight of 329.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid is sourced from PubChem (CID 71312478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).