(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

C33H29N3O5 — CID 10392711

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1oc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C33H29N3O5/c1-22-28(36-32(41-22)25-15-18-34-19-16-25)17-20-40-26-13-11-23(12-14-26)21-30(33(38)39)35-29-10-6-5-9-27(29)31(37)24-7-3-2-4-8-24/h2-16,18-19,30,35H,17,20-21H2,1H3,(H,38,39)/t30-/m0/s1
InChIKeyYPRHASHUZKRPOO-PMERELPUSA-N
MW547.61 g/mol
LogP6.01
Rot. Bonds12

About (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 10392711) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
PubChem CID10392711
Molecular FormulaC33H29N3O5
Molecular Weight547.61 g/mol
Exact Mass547.21
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1oc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C33H29N3O5/c1-22-28(36-32(41-22)25-15-18-34-19-16-25)17-20-40-26-13-11-23(12-14-26)21-30(33(38)39)35-29-10-6-5-9-27(29)31(37)24-7-3-2-4-8-24/h2-16,18-19,30,35H,17,20-21H2,1H3,(H,38,39)/t30-/m0/s1
InChIKeyYPRHASHUZKRPOO-PMERELPUSA-N
XLogP6.01
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 10392711) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is YPRHASHUZKRPOO-PMERELPUSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-22-28(36-32(41-22)25-15-18-34-19-16-25)17-20-40-26-13-11-23(12-14-26)21-30(33(38)39)35-29-10-6-5-9-27(29)31(37)24-7-3-2-4-8-24/h2-16,18-19,30,35H,17,20-21H2,1H3,(H,38,39)/t30-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 547.61 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10392711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).