(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid

C17H23N3O5S — CID 119369208

IUPAC(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCCN(C)C1=NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C17H23N3O5S/c1-11(2)15(17(22)23)18-14(21)9-6-10-20(3)16-12-7-4-5-8-13(12)26(24,25)19-16/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H,18,21)(H,22,23)/t15-/m1/s1
InChIKeyUYSZPSMDZCZIIW-OAHLLOKOSA-N
MW381.45 g/mol
LogP1.07
Rot. Bonds7

About (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid

(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid (PubChem CID 119369208) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid
PubChem CID119369208
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCCN(C)C1=NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C17H23N3O5S/c1-11(2)15(17(22)23)18-14(21)9-6-10-20(3)16-12-7-4-5-8-13(12)26(24,25)19-16/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H,18,21)(H,22,23)/t15-/m1/s1
InChIKeyUYSZPSMDZCZIIW-OAHLLOKOSA-N
XLogP1.07
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid
CID 119364286
N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride
CID 119615874
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide
CID 51204557
N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride
CID 119567085
N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 78811773
1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
CID 119375369
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119552915
N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
CID 119586031
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide
CID 29196301
1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid
CID 174536151
[2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519816
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519913

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid (CID 119369208) is (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CCCN(C)C1=NS(=O)(=O)c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid?
The InChIKey is UYSZPSMDZCZIIW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-11(2)15(17(22)23)18-14(21)9-6-10-20(3)16-12-7-4-5-8-13(12)26(24,25)19-16/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H,18,21)(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid?
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid has a molecular weight of 381.45 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119369208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).