(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid

C11H12N2O2S2 — CID 107773522

IUPAC(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
SMILESN[C@H](CSCc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H12N2O2S2/c12-7(11(14)15)5-16-6-10-13-8-3-1-2-4-9(8)17-10/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m1/s1
InChIKeyGNIAYYUTWNNBTJ-SSDOTTSWSA-N
MW268.36 g/mol
LogP1.94
Rot. Bonds5

About (2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid

(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid (PubChem CID 107773522) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
PubChem CID107773522
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
SMILESN[C@H](CSCc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H12N2O2S2/c12-7(11(14)15)5-16-6-10-13-8-3-1-2-4-9(8)17-10/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m1/s1
InChIKeyGNIAYYUTWNNBTJ-SSDOTTSWSA-N
XLogP1.94
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine
CID 104631197
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
CID 142014858
2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid
CID 105352800
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956
2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide
CID 61247861
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
(2S)-2-amino-3-(quinolin-3-ylmethylsulfanyl)propanoic acid
CID 114203513
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997
2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 123251133
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 104631541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid (CID 107773522) is (2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid is N[C@H](CSCc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid?
The InChIKey is GNIAYYUTWNNBTJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c12-7(11(14)15)5-16-6-10-13-8-3-1-2-4-9(8)17-10/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m1/s1.
What are the key properties of (2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid?
(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid has a molecular weight of 268.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 107773522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).