(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid

C34H33FN2O5 — CID 69127503

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid
SMILESO=C(CCc1ccccc1F)NCCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C34H33FN2O5/c35-29-13-6-4-9-25(29)17-20-32(38)36-21-8-22-42-27-18-15-24(16-19-27)23-31(34(40)41)37-30-14-7-5-12-28(30)33(39)26-10-2-1-3-11-26/h1-7,9-16,18-19,31,37H,8,17,20-23H2,(H,36,38)(H,40,41)/t31-/m0/s1
InChIKeyLGEZFQNAFZXKHC-HKBQPEDESA-N
MW568.65 g/mol
LogP5.68
Rot. Bonds15

About (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid (PubChem CID 69127503) has the molecular formula C34H33FN2O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid
PubChem CID69127503
Molecular FormulaC34H33FN2O5
Molecular Weight568.65 g/mol
Exact Mass568.24
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid
SMILESO=C(CCc1ccccc1F)NCCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C34H33FN2O5/c35-29-13-6-4-9-25(29)17-20-32(38)36-21-8-22-42-27-18-15-24(16-19-27)23-31(34(40)41)37-30-14-7-5-12-28(30)33(39)26-10-2-1-3-11-26/h1-7,9-16,18-19,31,37H,8,17,20-23H2,(H,36,38)(H,40,41)/t31-/m0/s1
InChIKeyLGEZFQNAFZXKHC-HKBQPEDESA-N
XLogP5.68
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid
CID 69126109
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate
CID 69126571
(2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid
CID 69128007
2-(2-benzoylanilino)-3-[4-[2-(2-phenylpropanoylamino)ethoxy]phenyl]propanoic acid
CID 69125550
(2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid
CID 69126794
2-(2-benzoylanilino)-3-[4-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]propoxy]phenyl]propanoic acid
CID 69128610
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate
CID 69127471
2-(2-benzoylanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid
CID 69143955
2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid
CID 69127578
(2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 10767544
methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate
CID 69126924
2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid
CID 69127832

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid (CID 69127503) is (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid is O=C(CCc1ccccc1F)NCCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid?
The InChIKey is LGEZFQNAFZXKHC-HKBQPEDESA-N. The full InChI is InChI=1S/C34H33FN2O5/c35-29-13-6-4-9-25(29)17-20-32(38)36-21-8-22-42-27-18-15-24(16-19-27)23-31(34(40)41)37-30-14-7-5-12-28(30)33(39)26-10-2-1-3-11-26/h1-7,9-16,18-19,31,37H,8,17,20-23H2,(H,36,38)(H,40,41)/t31-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid has a molecular weight of 568.65 g/mol, XLogP of 5.68, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-(2-fluorophenyl)propanoylamino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).