2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid

C19H18N2O4S — CID 166377631

IUPAC2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(Cc1nsc2ccccc12)NCC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C19H18N2O4S/c22-14-7-5-12(6-8-14)9-13(19(24)25)11-20-18(23)10-16-15-3-1-2-4-17(15)26-21-16/h1-8,13,22H,9-11H2,(H,20,23)(H,24,25)
InChIKeyQJOSMWCIDOBOCO-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.60
Rot. Bonds7

About 2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid

2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 166377631) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID166377631
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(Cc1nsc2ccccc12)NCC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C19H18N2O4S/c22-14-7-5-12(6-8-14)9-13(19(24)25)11-20-18(23)10-16-15-3-1-2-4-17(15)26-21-16/h1-8,13,22H,9-11H2,(H,20,23)(H,24,25)
InChIKeyQJOSMWCIDOBOCO-UHFFFAOYSA-N
XLogP2.60
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-benzothiazol-3-yl)-N-methylacetamide
CID 821850
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
2-benzyl-3-[[2-(1,2-oxazol-3-yl)acetyl]amino]propanoic acid
CID 119233717
N-(2,2-diphenylethyl)-2-(4-hydroxyphenyl)acetamide
CID 78806805
(2R)-2-(aminomethyl)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 170897457
2-benzyl-3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119234070
(2S)-2-hydroxy-3-[[2-(4-hydroxyphenyl)acetyl]amino]propanoic acid
CID 107833634
2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid
CID 120525121
2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid
CID 119233576
2-benzyl-3-[[4-oxo-4-(propylamino)butanoyl]amino]propanoic acid
CID 119233732
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
2-benzyl-3-[(2-butoxyacetyl)amino]propanoic acid
CID 119233668

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid (CID 166377631) is 2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid is O=C(Cc1nsc2ccccc12)NCC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is QJOSMWCIDOBOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c22-14-7-5-12(6-8-14)9-13(19(24)25)11-20-18(23)10-16-15-3-1-2-4-17(15)26-21-16/h1-8,13,22H,9-11H2,(H,20,23)(H,24,25).
What are the key properties of 2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid?
2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 370.43 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(1,2-benzothiazol-3-yl)acetyl]amino]methyl]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 166377631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).