(2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid

C12H17N3O4S — CID 104966049

IUPAC(2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Nc1nc2c(s1)CCCC2)C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-6(16)9(10(17)18)14-11(19)15-12-13-7-4-2-3-5-8(7)20-12/h6,9,16H,2-5H2,1H3,(H,17,18)(H2,13,14,15,19)/t6-,9+/m1/s1
InChIKeyZTSQNLOWDVJTPO-MUWHJKNJSA-N
MW299.35 g/mol
LogP0.98
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid (PubChem CID 104966049) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
PubChem CID104966049
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Nc1nc2c(s1)CCCC2)C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-6(16)9(10(17)18)14-11(19)15-12-13-7-4-2-3-5-8(7)20-12/h6,9,16H,2-5H2,1H3,(H,17,18)(H2,13,14,15,19)/t6-,9+/m1/s1
InChIKeyZTSQNLOWDVJTPO-MUWHJKNJSA-N
XLogP0.98
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
CID 107826932
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 166222832
3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 107025752
1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 146125582
1-[cyclopropyl(phenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824571
(2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119290962
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-hydroxypentanamide
CID 79192385
1-propan-2-yl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
CID 43593383
1-[1-(1-benzofuran-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824641
methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate
CID 96542541
2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid
CID 79801356

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid (CID 104966049) is (2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid is C[C@@H](O)[C@H](NC(=O)Nc1nc2c(s1)CCCC2)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid?
The InChIKey is ZTSQNLOWDVJTPO-MUWHJKNJSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-6(16)9(10(17)18)14-11(19)15-12-13-7-4-2-3-5-8(7)20-12/h6,9,16H,2-5H2,1H3,(H,17,18)(H2,13,14,15,19)/t6-,9+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104966049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).