2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid

C14H17N3O3S — CID 123251133

IUPAC2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NCCc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C14H17N3O3S/c15-9(14(19)20)5-6-12(18)16-8-7-13-17-10-3-1-2-4-11(10)21-13/h1-4,9H,5-8,15H2,(H,16,18)(H,19,20)
InChIKeyIIWHZTUJPVADJO-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.15
Rot. Bonds7

About 2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid

2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid (PubChem CID 123251133) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
PubChem CID123251133
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC Name2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NCCc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C14H17N3O3S/c15-9(14(19)20)5-6-12(18)16-8-7-13-17-10-3-1-2-4-11(10)21-13/h1-4,9H,5-8,15H2,(H,16,18)(H,19,20)
InChIKeyIIWHZTUJPVADJO-UHFFFAOYSA-N
XLogP1.15
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride
CID 119272637
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanediamide
CID 119956149
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122100529
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-phenylsulfanylacetamide
CID 51207948
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 18198533
3-(1,3-benzothiazol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 18104552

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid (CID 123251133) is 2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid is NC(CCC(=O)NCCc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid?
The InChIKey is IIWHZTUJPVADJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c15-9(14(19)20)5-6-12(18)16-8-7-13-17-10-3-1-2-4-11(10)21-13/h1-4,9H,5-8,15H2,(H,16,18)(H,19,20).
What are the key properties of 2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid?
2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid has a molecular weight of 307.37 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 123251133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).