(2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid

C12H17NO3 — CID 91455693

IUPAC(2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid
SMILESCOc1ccc(N(C)[C@@H](C)C(=O)O)cc1C
InChIInChI=1S/C12H17NO3/c1-8-7-10(5-6-11(8)16-4)13(3)9(2)12(14)15/h5-7,9H,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeyVWZMDXQDGNDFQP-VIFPVBQESA-N
MW223.27 g/mol
LogP1.91
Rot. Bonds4

About (2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid

(2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid (PubChem CID 91455693) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid
PubChem CID91455693
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid
SMILESCOc1ccc(N(C)[C@@H](C)C(=O)O)cc1C
InChIInChI=1S/C12H17NO3/c1-8-7-10(5-6-11(8)16-4)13(3)9(2)12(14)15/h5-7,9H,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeyVWZMDXQDGNDFQP-VIFPVBQESA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid
CID 81273832
(2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid
CID 91212076
2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid
CID 115249788
2-hydroxy-N-(4-methoxy-3-methylphenyl)-N-methylpropanamide
CID 115140469
2-(3-chloro-N,4-dimethylanilino)propanoic acid
CID 133150351
2-[[2-(4-methoxy-3-methylphenyl)acetyl]-methylamino]propanoic acid
CID 110834445
2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 117041801
(2R)-2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 125041871
2-(N,2,4,5-tetramethylanilino)propanoic acid
CID 117041856
(2R)-2-(4-bromo-N-methylanilino)propanoic acid
CID 100519053
2-[(4-methoxy-3-methylphenyl)methylamino]-N,N-dimethylpropanamide
CID 43778166
2-(4-methoxy-3-methylanilino)-N,N-dimethylpropanamide
CID 54964418

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid?
The IUPAC name of (2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid (CID 91455693) is (2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid?
The canonical SMILES for (2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid is COc1ccc(N(C)[C@@H](C)C(=O)O)cc1C.
What is the InChIKey of (2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid?
The InChIKey is VWZMDXQDGNDFQP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-7-10(5-6-11(8)16-4)13(3)9(2)12(14)15/h5-7,9H,1-4H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid?
(2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid is sourced from PubChem (CID 91455693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).