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

C32H29N3O5S — CID 10578925

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCc1cc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)s2)no1
InChIInChI=1S/C32H29N3O5S/c1-20-18-28(35-40-20)31-34-26(21(2)41-31)16-17-39-24-14-12-22(13-15-24)19-29(32(37)38)33-27-11-7-6-10-25(27)30(36)23-8-4-3-5-9-23/h3-15,18,29,33H,16-17,19H2,1-2H3,(H,37,38)/t29-/m0/s1
InChIKeySHPPAHWNAZVTRS-LJAQVGFWSA-N
MW567.67 g/mol
LogP6.38
Rot. Bonds12

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10578925) has the molecular formula C32H29N3O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
PubChem CID10578925
Molecular FormulaC32H29N3O5S
Molecular Weight567.67 g/mol
Exact Mass567.18
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCc1cc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)s2)no1
InChIInChI=1S/C32H29N3O5S/c1-20-18-28(35-40-20)31-34-26(21(2)41-31)16-17-39-24-14-12-22(13-15-24)19-29(32(37)38)33-27-11-7-6-10-25(27)30(36)23-8-4-3-5-9-23/h3-15,18,29,33H,16-17,19H2,1-2H3,(H,37,38)/t29-/m0/s1
InChIKeySHPPAHWNAZVTRS-LJAQVGFWSA-N
XLogP6.38
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
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CID 10460941
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
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CID 11801489
(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid
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(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid
CID 10674186
methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 73346398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10578925) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1cc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)s2)no1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is SHPPAHWNAZVTRS-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H29N3O5S/c1-20-18-28(35-40-20)31-34-26(21(2)41-31)16-17-39-24-14-12-22(13-15-24)19-29(32(37)38)33-27-11-7-6-10-25(27)30(36)23-8-4-3-5-9-23/h3-15,18,29,33H,16-17,19H2,1-2H3,(H,37,38)/t29-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 567.67 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10578925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).