(2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid

C13H13N3O4S — CID 107829741

IUPAC(2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid
SMILESNC(=O)CC[C@@H](NC(=O)c1ccc2ncsc2c1)C(=O)O
InChIInChI=1S/C13H13N3O4S/c14-11(17)4-3-9(13(19)20)16-12(18)7-1-2-8-10(5-7)21-6-15-8/h1-2,5-6,9H,3-4H2,(H2,14,17)(H,16,18)(H,19,20)/t9-/m1/s1
InChIKeyFEPSFKNXOLJJMK-SECBINFHSA-N
MW307.33 g/mol
LogP0.74
Rot. Bonds6

About (2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid

(2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid (PubChem CID 107829741) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is (2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid
PubChem CID107829741
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name(2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid
SMILESNC(=O)CC[C@@H](NC(=O)c1ccc2ncsc2c1)C(=O)O
InChIInChI=1S/C13H13N3O4S/c14-11(17)4-3-9(13(19)20)16-12(18)7-1-2-8-10(5-7)21-6-15-8/h1-2,5-6,9H,3-4H2,(H2,14,17)(H,16,18)(H,19,20)/t9-/m1/s1
InChIKeyFEPSFKNXOLJJMK-SECBINFHSA-N
XLogP0.74
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107728042
5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid
CID 82546355
3-(1,3-benzothiazole-6-carbonylamino)butanoic acid
CID 43360749
5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
CID 24693335
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
5-amino-2-[(4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 43084994
N-(2-amino-1-cyclopropylethyl)-1,3-benzothiazole-6-carboxamide
CID 119616230
N-(1-hydroxy-4-methylpentan-3-yl)-1,3-benzothiazole-6-carboxamide
CID 103782331
N-(1-phenylethyl)-1,3-benzothiazole-6-carboxamide
CID 4571608
5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
CID 43175930
N-(1-hydroxy-4-methylpentan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 61245318

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid?
The IUPAC name of (2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid (CID 107829741) is (2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid is NC(=O)CC[C@@H](NC(=O)c1ccc2ncsc2c1)C(=O)O.
What is the InChIKey of (2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid?
The InChIKey is FEPSFKNXOLJJMK-SECBINFHSA-N. The full InChI is InChI=1S/C13H13N3O4S/c14-11(17)4-3-9(13(19)20)16-12(18)7-1-2-8-10(5-7)21-6-15-8/h1-2,5-6,9H,3-4H2,(H2,14,17)(H,16,18)(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid?
(2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid has a molecular weight of 307.33 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 107829741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).