[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C15H18FN3O3S — CID 20593234

IUPAC[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIInChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)/t8-,12+/m1/s1
InChIKeyVVSLYIKSEBPRSN-PELKAZGASA-N
MW339.39 g/mol
LogP2.90
Rot. Bonds5

About [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 20593234) has the molecular formula C15H18FN3O3S and a molecular weight of 339.39 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID20593234
Molecular FormulaC15H18FN3O3S
Molecular Weight339.39 g/mol
Exact Mass339.11
IUPAC Name[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIInChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)/t8-,12+/m1/s1
InChIKeyVVSLYIKSEBPRSN-PELKAZGASA-N
XLogP2.90
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Benthiavalicarb isopropyl
CID 53297381
3-((2-Benzothiazolylmethyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 453437
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide
CID 9824011
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 23646592
H-Gln-Ala-Arg-benzothiazol-2-yl
CID 70682854
Ac-Lys-Gln-Leu-Arg-benzothiazol-2-yl
CID 155523803
N-[1-(6-Fluoro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 86085348
H-Arg-Arg-Ala-Arg-benzothiazol-2-yl
CID 118720341
H-Leu-Gln-Ala-Arg-benzothiazol-2-yl
CID 118720342
3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 2107270
1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone
CID 10339207
2-Acetylamino-4-methyl-pentanoic acid [1-(benzothiazole-2-carbonyl)-4-guanidino-butyl]-amide; TFA
CID 10984568

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 20593234) is [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1.
What is the InChIKey of [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is VVSLYIKSEBPRSN-PELKAZGASA-N. The full InChI is InChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)/t8-,12+/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 339.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 20593234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).