(2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid

C14H20N2O2S — CID 70552655

IUPAC(2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid
SMILESN[C@H](Cc1nc2c(s1)CC1CCCCC1C2)C(=O)O
InChIInChI=1S/C14H20N2O2S/c15-10(14(17)18)7-13-16-11-5-8-3-1-2-4-9(8)6-12(11)19-13/h8-10H,1-7,15H2,(H,17,18)/t8?,9?,10-/m1/s1
InChIKeyMJJNUGYHWWTDJN-UDNWOFFPSA-N
MW280.39 g/mol
LogP2.00
Rot. Bonds3

About (2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid

(2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid (PubChem CID 70552655) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid.

Molecular Properties

Compound Name(2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid
PubChem CID70552655
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid
SMILESN[C@H](Cc1nc2c(s1)CC1CCCCC1C2)C(=O)O
InChIInChI=1S/C14H20N2O2S/c15-10(14(17)18)7-13-16-11-5-8-3-1-2-4-9(8)6-12(11)19-13/h8-10H,1-7,15H2,(H,17,18)/t8?,9?,10-/m1/s1
InChIKeyMJJNUGYHWWTDJN-UDNWOFFPSA-N
XLogP2.00
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid with MolForge

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Related Compounds

2-amino-3-(4-cyclobutyl-5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 116868149
2-amino-3-(5-chloro-1,3-thiazol-2-yl)propanoic acid
CID 107124426
2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
CID 82115074
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
2-amino-3-(4-cyclohexylpyrimidin-2-yl)propanoic acid
CID 116902314
(2R)-2-amino-3-(5,6-dichloro-1,3-benzothiazol-2-yl)propanoic acid
CID 54325540
(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid
CID 57034889
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-2-amine
CID 62646241
(2S)-2-amino-3-(4-cyclopentylphenyl)propanoic acid
CID 68534657
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 155230784
2-amino-3-[5-methyl-4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]propanoic acid
CID 116868145
2-amino-3-(2,4-dichloro-1,3-thiazol-5-yl)propanoic acid
CID 126971238

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid?
The IUPAC name of (2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid (CID 70552655) is (2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid.
What is the SMILES notation for (2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid?
The canonical SMILES for (2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid is N[C@H](Cc1nc2c(s1)CC1CCCCC1C2)C(=O)O.
What is the InChIKey of (2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid?
The InChIKey is MJJNUGYHWWTDJN-UDNWOFFPSA-N. The full InChI is InChI=1S/C14H20N2O2S/c15-10(14(17)18)7-13-16-11-5-8-3-1-2-4-9(8)6-12(11)19-13/h8-10H,1-7,15H2,(H,17,18)/t8?,9?,10-/m1/s1.
What are the key properties of (2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid?
(2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid has a molecular weight of 280.39 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-2-yl)-2-aminopropanoic acid is sourced from PubChem (CID 70552655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).