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

C32H34N4O4S — CID 10674589

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1sc(N2CCNCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C32H34N4O4S/c1-22-27(35-32(41-22)36-18-16-33-17-19-36)15-20-40-25-13-11-23(12-14-25)21-29(31(38)39)34-28-10-6-5-9-26(28)30(37)24-7-3-2-4-8-24/h2-14,29,33-34H,15-21H2,1H3,(H,38,39)/t29-/m0/s1
InChIKeyXZIMKCMTLPLEJK-LJAQVGFWSA-N
MW570.72 g/mol
LogP4.82
Rot. Bonds12

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 10674589) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
PubChem CID10674589
Molecular FormulaC32H34N4O4S
Molecular Weight570.72 g/mol
Exact Mass570.23
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1sc(N2CCNCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C32H34N4O4S/c1-22-27(35-32(41-22)36-18-16-33-17-19-36)15-20-40-25-13-11-23(12-14-25)21-29(31(38)39)34-28-10-6-5-9-26(28)30(37)24-7-3-2-4-8-24/h2-14,29,33-34H,15-21H2,1H3,(H,38,39)/t29-/m0/s1
InChIKeyXZIMKCMTLPLEJK-LJAQVGFWSA-N
XLogP4.82
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.72
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
CID 10507132
(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
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10626761
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10698305
(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10723133
(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10460941
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10554759
(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10746810
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10792302
(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10793522
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10840584
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 11801489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid (CID 10674589) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-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-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1sc(N2CCNCC2)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-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is XZIMKCMTLPLEJK-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-22-27(35-32(41-22)36-18-16-33-17-19-36)15-20-40-25-13-11-23(12-14-25)21-29(31(38)39)34-28-10-6-5-9-26(28)30(37)24-7-3-2-4-8-24/h2-14,29,33-34H,15-21H2,1H3,(H,38,39)/t29-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 570.72 g/mol, XLogP of 4.82, 12 rotatable bonds, 3 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-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10674589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).