(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid

C32H29N3O5 — CID 10186986

IUPAC(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid
SMILESCN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C32H29N3O5/c1-35(32-34-27-13-7-8-14-29(27)40-32)19-20-39-24-17-15-22(16-18-24)21-28(31(37)38)33-26-12-6-5-11-25(26)30(36)23-9-3-2-4-10-23/h2-18,28,33H,19-21H2,1H3,(H,37,38)/t28-/m0/s1
InChIKeyZZLLEVLMZDJINU-NDEPHWFRSA-N
MW535.60 g/mol
LogP5.68
Rot. Bonds12

About (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid

(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid (PubChem CID 10186986) has the molecular formula C32H29N3O5 and a molecular weight of 535.60 g/mol. Its IUPAC name is (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid
PubChem CID10186986
Molecular FormulaC32H29N3O5
Molecular Weight535.60 g/mol
Exact Mass535.21
IUPAC Name(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid
SMILESCN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C32H29N3O5/c1-35(32-34-27-13-7-8-14-29(27)40-32)19-20-39-24-17-15-22(16-18-24)21-28(31(37)38)33-26-12-6-5-11-25(26)30(36)23-9-3-2-4-10-23/h2-18,28,33H,19-21H2,1H3,(H,37,38)/t28-/m0/s1
InChIKeyZZLLEVLMZDJINU-NDEPHWFRSA-N
XLogP5.68
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.68
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)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid?
The IUPAC name of (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid (CID 10186986) is (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid is CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1.
What is the InChIKey of (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid?
The InChIKey is ZZLLEVLMZDJINU-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H29N3O5/c1-35(32-34-27-13-7-8-14-29(27)40-32)19-20-39-24-17-15-22(16-18-24)21-28(31(37)38)33-26-12-6-5-11-25(26)30(36)23-9-3-2-4-10-23/h2-18,28,33H,19-21H2,1H3,(H,37,38)/t28-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid?
(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid has a molecular weight of 535.60 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid is sourced from PubChem (CID 10186986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).