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

C33H36N4O4S — CID 10460941

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C33H36N4O4S/c1-23-28(35-33(42-23)37-19-17-36(2)18-20-37)16-21-41-26-14-12-24(13-15-26)22-30(32(39)40)34-29-11-7-6-10-27(29)31(38)25-8-4-3-5-9-25/h3-15,30,34H,16-22H2,1-2H3,(H,39,40)/t30-/m0/s1
InChIKeyBCIXVEZFKFKQET-PMERELPUSA-N
MW584.74 g/mol
LogP5.16
Rot. Bonds12

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10460941) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
PubChem CID10460941
Molecular FormulaC33H36N4O4S
Molecular Weight584.74 g/mol
Exact Mass584.25
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C33H36N4O4S/c1-23-28(35-33(42-23)37-19-17-36(2)18-20-37)16-21-41-26-14-12-24(13-15-26)22-30(32(39)40)34-29-11-7-6-10-27(29)31(38)25-8-4-3-5-9-25/h3-15,30,34H,16-22H2,1-2H3,(H,39,40)/t30-/m0/s1
InChIKeyBCIXVEZFKFKQET-PMERELPUSA-N
XLogP5.16
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 55.16
H-Bond Donors ≤ 52
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
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CID 10578925
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
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(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-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10554759
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10674589
(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
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(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
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10460941) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1sc(N2CCN(C)CC2)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-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is BCIXVEZFKFKQET-PMERELPUSA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-23-28(35-33(42-23)37-19-17-36(2)18-20-37)16-21-41-26-14-12-24(13-15-26)22-30(32(39)40)34-29-11-7-6-10-27(29)31(38)25-8-4-3-5-9-25/h3-15,30,34H,16-22H2,1-2H3,(H,39,40)/t30-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 584.74 g/mol, XLogP of 5.16, 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-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10460941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).