(2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid

C14H21NO3 — CID 100521538

IUPAC(2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid
SMILESCCCN(c1cc(C)ccc1OC)[C@@H](C)C(=O)O
InChIInChI=1S/C14H21NO3/c1-5-8-15(11(3)14(16)17)12-9-10(2)6-7-13(12)18-4/h6-7,9,11H,5,8H2,1-4H3,(H,16,17)/t11-/m0/s1
InChIKeyOILGKZHIVBRPLW-NSHDSACASA-N
MW251.33 g/mol
LogP2.69
Rot. Bonds6

About (2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid

(2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid (PubChem CID 100521538) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid
PubChem CID100521538
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid
SMILESCCCN(c1cc(C)ccc1OC)[C@@H](C)C(=O)O
InChIInChI=1S/C14H21NO3/c1-5-8-15(11(3)14(16)17)12-9-10(2)6-7-13(12)18-4/h6-7,9,11H,5,8H2,1-4H3,(H,16,17)/t11-/m0/s1
InChIKeyOILGKZHIVBRPLW-NSHDSACASA-N
XLogP2.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid
CID 133150456
(2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid
CID 100521470
2-amino-3-(2-methoxy-N,5-dimethylanilino)propanoic acid
CID 115240536
3-[2-methoxy-5-methyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321051
2-[N-(carboxymethyl)-2-methoxy-5-methylanilino]acetic acid
CID 94690899
(2R)-2-(N-ethyl-2,4-dimethylanilino)propanoic acid
CID 125045140
2-methoxy-5-methyl-N,N-dipropylbenzamide
CID 110761077
N-ethyl-2-methoxy-N,5-dimethylaniline
CID 58577971
3-[2-methoxy-5-methyl-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319692
3-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N,N-dipropylpropanamide
CID 113144970
2-[(2-methoxy-5-methylbenzoyl)-propylamino]acetic acid
CID 61008916
3-(N-acetyl-2-methoxy-5-methylanilino)-N-butan-2-ylpropanamide
CID 113129532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid?
The IUPAC name of (2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid (CID 100521538) is (2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid?
The canonical SMILES for (2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid is CCCN(c1cc(C)ccc1OC)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid?
The InChIKey is OILGKZHIVBRPLW-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-8-15(11(3)14(16)17)12-9-10(2)6-7-13(12)18-4/h6-7,9,11H,5,8H2,1-4H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid?
(2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid is sourced from PubChem (CID 100521538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).