(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid

C18H16N2O3S — CID 94218622

IUPAC(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
SMILESO=C(CCc1nc2ccccc2s1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C18H16N2O3S/c21-15(20-17(18(22)23)12-6-2-1-3-7-12)10-11-16-19-13-8-4-5-9-14(13)24-16/h1-9,17H,10-11H2,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyFFKLZQUMMGXWEY-KRWDZBQOSA-N
MW340.40 g/mol
LogP3.17
Rot. Bonds6

About (2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid

(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid (PubChem CID 94218622) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is (2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
PubChem CID94218622
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
SMILESO=C(CCc1nc2ccccc2s1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C18H16N2O3S/c21-15(20-17(18(22)23)12-6-2-1-3-7-12)10-11-16-19-13-8-4-5-9-14(13)24-16/h1-9,17H,10-11H2,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyFFKLZQUMMGXWEY-KRWDZBQOSA-N
XLogP3.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
3-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 24641041
1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea
CID 7978198
2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 123251133
(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid
CID 97234535
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 9292200
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117
3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide
CID 103770425
1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid (CID 94218622) is (2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid is O=C(CCc1nc2ccccc2s1)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid?
The InChIKey is FFKLZQUMMGXWEY-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16N2O3S/c21-15(20-17(18(22)23)12-6-2-1-3-7-12)10-11-16-19-13-8-4-5-9-14(13)24-16/h1-9,17H,10-11H2,(H,20,21)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid?
(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid has a molecular weight of 340.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 94218622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).