(2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid

C12H11N3O5S — CID 107806125

IUPAC(2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)Nc1ccc2ncsc2c1)C(=O)O
InChIInChI=1S/C12H11N3O5S/c16-10(17)4-8(11(18)19)15-12(20)14-6-1-2-7-9(3-6)21-5-13-7/h1-3,5,8H,4H2,(H,16,17)(H,18,19)(H2,14,15,20)/t8-/m1/s1
InChIKeyACIPDHRNRJNLSY-MRVPVSSYSA-N
MW309.30 g/mol
LogP1.35
Rot. Bonds5

About (2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid

(2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid (PubChem CID 107806125) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid
PubChem CID107806125
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name(2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)Nc1ccc2ncsc2c1)C(=O)O
InChIInChI=1S/C12H11N3O5S/c16-10(17)4-8(11(18)19)15-12(20)14-6-1-2-7-9(3-6)21-5-13-7/h1-3,5,8H,4H2,(H,16,17)(H,18,19)(H2,14,15,20)/t8-/m1/s1
InChIKeyACIPDHRNRJNLSY-MRVPVSSYSA-N
XLogP1.35
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 103995980
2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 107806076
(E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 107805868
2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid
CID 104780173
2-amino-N-(1,3-benzothiazol-6-yl)-2-ethylbutanamide
CID 107805169
N-(1,3-benzothiazol-6-yl)-2-bromobutanamide
CID 107804110
2-amino-N-(1,3-benzothiazol-6-yl)-3-hydroxypropanamide
CID 135386759
3-amino-N-(1,3-benzothiazol-6-yl)-2-phenylpropanamide
CID 103809401
N-(1,3-benzothiazol-6-yl)-4-hydroxybutanamide
CID 107801616
3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid
CID 68784217
N-(1,3-benzothiazol-6-yl)-2-(methylamino)propanamide
CID 107805211
3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 114002723

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid?
The IUPAC name of (2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid (CID 107806125) is (2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid is O=C(O)C[C@@H](NC(=O)Nc1ccc2ncsc2c1)C(=O)O.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid?
The InChIKey is ACIPDHRNRJNLSY-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c16-10(17)4-8(11(18)19)15-12(20)14-6-1-2-7-9(3-6)21-5-13-7/h1-3,5,8H,4H2,(H,16,17)(H,18,19)(H2,14,15,20)/t8-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid?
(2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid has a molecular weight of 309.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid is sourced from PubChem (CID 107806125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).