(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate

C19H17N2O4S- — CID 9292200

IUPAC(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C19H18N2O4S/c22-13-7-5-12(6-8-13)11-15(19(24)25)20-17(23)9-10-18-21-14-3-1-2-4-16(14)26-18/h1-8,15,22H,9-11H2,(H,20,23)(H,24,25)/p-1/t15-/m1/s1
InChIKeyLXXHHIBCGALVMP-OAHLLOKOSA-M
MW369.42 g/mol
LogP1.41
Rot. Bonds7

About (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate

(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 9292200) has the molecular formula C19H17N2O4S- and a molecular weight of 369.42 g/mol. Its IUPAC name is (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
PubChem CID9292200
Molecular FormulaC19H17N2O4S-
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C19H18N2O4S/c22-13-7-5-12(6-8-13)11-15(19(24)25)20-17(23)9-10-18-21-14-3-1-2-4-16(14)26-18/h1-8,15,22H,9-11H2,(H,20,23)(H,24,25)/p-1/t15-/m1/s1
InChIKeyLXXHHIBCGALVMP-OAHLLOKOSA-M
XLogP1.41
TPSA102.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
CID 94218622
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
3-(1,3-benzothiazol-2-yl)-N-[3,4-bis(4-chlorophenyl)butan-2-yl]propanamide
CID 22270678
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 79009269
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate
CID 135625144
1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea
CID 7978198
3-(1,3-benzothiazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 110902223
(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 6994634
methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate
CID 58470418
3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 24643115
3-(1,3-benzothiazol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 18104552

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate (CID 9292200) is (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate is O=C(CCc1nc2ccccc2s1)N[C@H](Cc1ccc(O)cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is LXXHHIBCGALVMP-OAHLLOKOSA-M. The full InChI is InChI=1S/C19H18N2O4S/c22-13-7-5-12(6-8-13)11-15(19(24)25)20-17(23)9-10-18-21-14-3-1-2-4-16(14)26-18/h1-8,15,22H,9-11H2,(H,20,23)(H,24,25)/p-1/t15-/m1/s1.
What are the key properties of (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 369.42 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 9292200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).