(2S)-2-(4-phenoxy-N-propylanilino)butanoic acid

C19H23NO3 — CID 100521174

IUPAC(2S)-2-(4-phenoxy-N-propylanilino)butanoic acid
SMILESCCCN(c1ccc(Oc2ccccc2)cc1)[C@@H](CC)C(=O)O
InChIInChI=1S/C19H23NO3/c1-3-14-20(18(4-2)19(21)22)15-10-12-17(13-11-15)23-16-8-6-5-7-9-16/h5-13,18H,3-4,14H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyWDMCHUCDZWUVCX-SFHVURJKSA-N
MW313.40 g/mol
LogP4.56
Rot. Bonds8

About (2S)-2-(4-phenoxy-N-propylanilino)butanoic acid

(2S)-2-(4-phenoxy-N-propylanilino)butanoic acid (PubChem CID 100521174) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S)-2-(4-phenoxy-N-propylanilino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-phenoxy-N-propylanilino)butanoic acid
PubChem CID100521174
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(2S)-2-(4-phenoxy-N-propylanilino)butanoic acid
SMILESCCCN(c1ccc(Oc2ccccc2)cc1)[C@@H](CC)C(=O)O
InChIInChI=1S/C19H23NO3/c1-3-14-20(18(4-2)19(21)22)15-10-12-17(13-11-15)23-16-8-6-5-7-9-16/h5-13,18H,3-4,14H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyWDMCHUCDZWUVCX-SFHVURJKSA-N
XLogP4.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2-phenoxy-N-propylanilino)butanoic acid
CID 125045010
(2S)-2-(4-methyl-N-propylanilino)butanoic acid
CID 100517320
methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate
CID 169324705
(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid
CID 125045070
(2S)-2-(3-bromo-N-propylanilino)butanoic acid
CID 100519030
(2R)-2-(4-methoxy-N-propylanilino)propanoic acid
CID 125045208
(2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid
CID 100553369
(2S)-2-(N,4-diethylanilino)butanoic acid
CID 100518092
(2R)-2-(N,4-diethylanilino)butanoic acid
CID 125044983
2-(N-butylanilino)-3-sulfanylpropanoic acid
CID 57203359
dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate
CID 170230405
N,N-dibutyl-4-phenoxyaniline
CID 70287986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-phenoxy-N-propylanilino)butanoic acid?
The IUPAC name of (2S)-2-(4-phenoxy-N-propylanilino)butanoic acid (CID 100521174) is (2S)-2-(4-phenoxy-N-propylanilino)butanoic acid.
What is the SMILES notation for (2S)-2-(4-phenoxy-N-propylanilino)butanoic acid?
The canonical SMILES for (2S)-2-(4-phenoxy-N-propylanilino)butanoic acid is CCCN(c1ccc(Oc2ccccc2)cc1)[C@@H](CC)C(=O)O.
What is the InChIKey of (2S)-2-(4-phenoxy-N-propylanilino)butanoic acid?
The InChIKey is WDMCHUCDZWUVCX-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-14-20(18(4-2)19(21)22)15-10-12-17(13-11-15)23-16-8-6-5-7-9-16/h5-13,18H,3-4,14H2,1-2H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (2S)-2-(4-phenoxy-N-propylanilino)butanoic acid?
(2S)-2-(4-phenoxy-N-propylanilino)butanoic acid has a molecular weight of 313.40 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-phenoxy-N-propylanilino)butanoic acid is sourced from PubChem (CID 100521174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).