2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid

C19H27N3O2S — CID 122042335

IUPAC2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(C)C(C)c2nc3ccccc3s2)C1
InChIInChI=1S/C19H27N3O2S/c1-4-22(11-18(23)24)15-9-14(10-15)20-13(3)12(2)19-21-16-7-5-6-8-17(16)25-19/h5-8,12-15,20H,4,9-11H2,1-3H3,(H,23,24)
InChIKeyBYVUMXDDJCNOLB-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.32
Rot. Bonds8

About 2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122042335) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122042335
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(C)C(C)c2nc3ccccc3s2)C1
InChIInChI=1S/C19H27N3O2S/c1-4-22(11-18(23)24)15-9-14(10-15)20-13(3)12(2)19-21-16-7-5-6-8-17(16)25-19/h5-8,12-15,20H,4,9-11H2,1-3H3,(H,23,24)
InChIKeyBYVUMXDDJCNOLB-UHFFFAOYSA-N
XLogP3.32
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic 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

2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122093363
2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)amino]cyclobutyl]amino]acetic acid
CID 137061337
2-[ethyl-[3-[[(2S)-2-methoxy-2-phenylacetyl]amino]cyclobutyl]amino]acetic acid
CID 129333452
2-[ethyl-[3-[(2-methoxy-2-phenylacetyl)amino]cyclobutyl]amino]acetic acid
CID 128967528
2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122026644
4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 65054809
2-[[3-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122061797
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
2-[ethyl-[3-[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005407
2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid
CID 122153092
2-[ethyl-[3-[(2-propan-2-yloxyphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042512
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(cyclopentylcarbamoyl)acetamide
CID 9048067

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid (CID 122042335) is 2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(C)C(C)c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is BYVUMXDDJCNOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-4-22(11-18(23)24)15-9-14(10-15)20-13(3)12(2)19-21-16-7-5-6-8-17(16)25-19/h5-8,12-15,20H,4,9-11H2,1-3H3,(H,23,24).
What are the key properties of 2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 361.51 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122042335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).