(2R)-2-(4-methoxy-N-propylanilino)propanoic acid

C13H19NO3 — CID 125045208

IUPAC(2R)-2-(4-methoxy-N-propylanilino)propanoic acid
SMILESCCCN(c1ccc(OC)cc1)[C@H](C)C(=O)O
InChIInChI=1S/C13H19NO3/c1-4-9-14(10(2)13(15)16)11-5-7-12(17-3)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyZITUTFVQGHZEDM-SNVBAGLBSA-N
MW237.30 g/mol
LogP2.38
Rot. Bonds6

About (2R)-2-(4-methoxy-N-propylanilino)propanoic acid

(2R)-2-(4-methoxy-N-propylanilino)propanoic acid (PubChem CID 125045208) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2R)-2-(4-methoxy-N-propylanilino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-methoxy-N-propylanilino)propanoic acid
PubChem CID125045208
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2R)-2-(4-methoxy-N-propylanilino)propanoic acid
SMILESCCCN(c1ccc(OC)cc1)[C@H](C)C(=O)O
InChIInChI=1S/C13H19NO3/c1-4-9-14(10(2)13(15)16)11-5-7-12(17-3)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyZITUTFVQGHZEDM-SNVBAGLBSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.38
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

(2R)-2-(4-ethyl-N-propylanilino)propanoic acid
CID 125045091
(2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid
CID 100517847
ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate
CID 18924472
3-(4-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318188
2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid
CID 133150456
(2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid
CID 100521538
4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid
CID 115220604
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 62638720
(2S)-2-(4-phenoxy-N-propylanilino)butanoic acid
CID 100521174
2-(4-amino-N-propylanilino)propanamide
CID 63233906
2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid
CID 115185896
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid;hydrochloride
CID 119913768

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methoxy-N-propylanilino)propanoic acid?
The IUPAC name of (2R)-2-(4-methoxy-N-propylanilino)propanoic acid (CID 125045208) is (2R)-2-(4-methoxy-N-propylanilino)propanoic acid.
What is the SMILES notation for (2R)-2-(4-methoxy-N-propylanilino)propanoic acid?
The canonical SMILES for (2R)-2-(4-methoxy-N-propylanilino)propanoic acid is CCCN(c1ccc(OC)cc1)[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-(4-methoxy-N-propylanilino)propanoic acid?
The InChIKey is ZITUTFVQGHZEDM-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-9-14(10(2)13(15)16)11-5-7-12(17-3)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-(4-methoxy-N-propylanilino)propanoic acid?
(2R)-2-(4-methoxy-N-propylanilino)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methoxy-N-propylanilino)propanoic acid is sourced from PubChem (CID 125045208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).