(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid

C13H19NO4 — CID 100521202

IUPAC(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid
SMILESCC[C@@H](C(=O)O)N(C)c1ccc(OC)cc1OC
InChIInChI=1S/C13H19NO4/c1-5-10(13(15)16)14(2)11-7-6-9(17-3)8-12(11)18-4/h6-8,10H,5H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyCAIYVQHVWRAKGW-JTQLQIEISA-N
MW253.30 g/mol
LogP2.00
Rot. Bonds6

About (2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid

(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid (PubChem CID 100521202) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid
PubChem CID100521202
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid
SMILESCC[C@@H](C(=O)O)N(C)c1ccc(OC)cc1OC
InChIInChI=1S/C13H19NO4/c1-5-10(13(15)16)14(2)11-7-6-9(17-3)8-12(11)18-4/h6-8,10H,5H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyCAIYVQHVWRAKGW-JTQLQIEISA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid
CID 100521470
2-(N-ethyl-2,5-dimethoxyanilino)butanoic acid
CID 133150447
3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid
CID 115164190
2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid
CID 20848139
2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 115241105
N-ethyl-2,4-dimethoxy-N-methylaniline
CID 115259289
2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid
CID 65068401
(2R)-2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 125041871
2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127855
2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 117041801
4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521188
5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
CID 64660956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid?
The IUPAC name of (2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid (CID 100521202) is (2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid.
What is the SMILES notation for (2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid?
The canonical SMILES for (2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid is CC[C@@H](C(=O)O)N(C)c1ccc(OC)cc1OC.
What is the InChIKey of (2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid?
The InChIKey is CAIYVQHVWRAKGW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-10(13(15)16)14(2)11-7-6-9(17-3)8-12(11)18-4/h6-8,10H,5H2,1-4H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid?
(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid is sourced from PubChem (CID 100521202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).