(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid

C20H20N2O3S — CID 97234535

IUPAC(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid
SMILESO=C(CCCc1nc2ccccc2s1)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C20H20N2O3S/c23-18(21-13-15(20(24)25)14-7-2-1-3-8-14)11-6-12-19-22-16-9-4-5-10-17(16)26-19/h1-5,7-10,15H,6,11-13H2,(H,21,23)(H,24,25)
InChIKeyWYPBTZDVJXKYNP-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.60
Rot. Bonds8

About (2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid

(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid (PubChem CID 97234535) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid
PubChem CID97234535
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid
SMILESO=C(CCCc1nc2ccccc2s1)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C20H20N2O3S/c23-18(21-13-15(20(24)25)14-7-2-1-3-8-14)11-6-12-19-22-16-9-4-5-10-17(16)26-19/h1-5,7-10,15H,6,11-13H2,(H,21,23)(H,24,25)
InChIKeyWYPBTZDVJXKYNP-UHFFFAOYSA-N
XLogP3.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
CID 3936263
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
5-(1,3-benzothiazol-2-yl)-N-(2-hydroxypropyl)pentanamide
CID 78822892
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide
CID 51150499
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9296966
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
5-(1,3-benzothiazol-2-yl)-N-prop-2-enylpentanamide
CID 78802007
4-(1,3-benzothiazol-2-yl)-N-[(2R)-2-morpholin-4-ylpropyl]butanamide
CID 37248589
N-(2-anilino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55958284

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid?
The IUPAC name of (2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid (CID 97234535) is (2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid?
The canonical SMILES for (2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid is O=C(CCCc1nc2ccccc2s1)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid?
The InChIKey is WYPBTZDVJXKYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-18(21-13-15(20(24)25)14-7-2-1-3-8-14)11-6-12-19-22-16-9-4-5-10-17(16)26-19/h1-5,7-10,15H,6,11-13H2,(H,21,23)(H,24,25).
What are the key properties of (2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid?
(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid has a molecular weight of 368.46 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 97234535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).