2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid

C17H22N2O3S — CID 119199158

IUPAC2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCCCc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C17H22N2O3S/c1-3-17(2,16(21)22)19-14(20)10-6-7-11-15-18-12-8-4-5-9-13(12)23-15/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyFXRVTQRIITVGRE-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.38
Rot. Bonds8

About 2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid

2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid (PubChem CID 119199158) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid
PubChem CID119199158
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCCCc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C17H22N2O3S/c1-3-17(2,16(21)22)19-14(20)10-6-7-11-15-18-12-8-4-5-9-13(12)23-15/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyFXRVTQRIITVGRE-UHFFFAOYSA-N
XLogP3.38
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide
CID 18165907
5-(1,3-benzothiazol-2-yl)-N-(2-hydroxypropyl)pentanamide
CID 78822892
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
5-(1,3-benzothiazol-2-yl)-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]pentanamide
CID 9470642
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 56541420
5-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pentanamide
CID 9039379
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9296966
5-(1,3-benzothiazol-2-yl)-N-prop-2-enylpentanamide
CID 78802007
5-(1,3-benzothiazol-2-yl)-N-(3,5-difluorophenyl)pentanamide
CID 24530018

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid (CID 119199158) is 2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)CCCCc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid?
The InChIKey is FXRVTQRIITVGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-3-17(2,16(21)22)19-14(20)10-6-7-11-15-18-12-8-4-5-9-13(12)23-15/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid?
2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid has a molecular weight of 334.44 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 119199158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).