(2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid

C12H13N3O4S — CID 107825033

IUPAC(2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid
SMILESNc1nc2ccc(C(=O)N[C@H](CCO)C(=O)O)cc2s1
InChIInChI=1S/C12H13N3O4S/c13-12-15-7-2-1-6(5-9(7)20-12)10(17)14-8(3-4-16)11(18)19/h1-2,5,8,16H,3-4H2,(H2,13,15)(H,14,17)(H,18,19)/t8-/m1/s1
InChIKeyFKTNOTGQOMBZCN-MRVPVSSYSA-N
MW295.32 g/mol
LogP0.44
Rot. Bonds5

About (2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid

(2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid (PubChem CID 107825033) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is (2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid
PubChem CID107825033
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name(2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid
SMILESNc1nc2ccc(C(=O)N[C@H](CCO)C(=O)O)cc2s1
InChIInChI=1S/C12H13N3O4S/c13-12-15-7-2-1-6(5-9(7)20-12)10(17)14-8(3-4-16)11(18)19/h1-2,5,8,16H,3-4H2,(H2,13,15)(H,14,17)(H,18,19)/t8-/m1/s1
InChIKeyFKTNOTGQOMBZCN-MRVPVSSYSA-N
XLogP0.44
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid with MolForge

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Related Compounds

2-(2H-benzotriazole-5-carbonylamino)-4-hydroxybutanoic acid
CID 61243320
(2S)-4-hydroxy-2-(quinoline-6-carbonylamino)butanoic acid
CID 107821934
2-amino-N-(1-methoxypentan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 65349221
2-amino-N-carbamoyl-1,3-benzothiazole-6-carboxamide
CID 79195134
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816
(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 107825070
2-amino-N-(4-methylpentyl)-1,3-benzothiazole-6-carboxamide
CID 65349539
2-amino-N-(1-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxamide
CID 65349782
N-(2-acetamidoethyl)-2-amino-1,3-benzothiazole-6-carboxamide
CID 60636547
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
2-amino-N-[(1R)-1-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 81399692
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 106310864

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid (CID 107825033) is (2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid is Nc1nc2ccc(C(=O)N[C@H](CCO)C(=O)O)cc2s1.
What is the InChIKey of (2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid?
The InChIKey is FKTNOTGQOMBZCN-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c13-12-15-7-2-1-6(5-9(7)20-12)10(17)14-8(3-4-16)11(18)19/h1-2,5,8,16H,3-4H2,(H2,13,15)(H,14,17)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid?
(2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107825033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).