(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide

C14H19N3OS — CID 18664320

IUPAC(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@H](C)c1nc2ccccc2s1
InChIInChI=1S/C14H19N3OS/c1-8(2)12(15)13(18)16-9(3)14-17-10-6-4-5-7-11(10)19-14/h4-9,12H,15H2,1-3H3,(H,16,18)/t9-,12+/m1/s1
InChIKeyJQFBVBYPEHRYJF-SKDRFNHKSA-N
MW277.39 g/mol
LogP2.46
Rot. Bonds4

About (2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide

(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide (PubChem CID 18664320) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
PubChem CID18664320
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@H](C)c1nc2ccccc2s1
InChIInChI=1S/C14H19N3OS/c1-8(2)12(15)13(18)16-9(3)14-17-10-6-4-5-7-11(10)19-14/h4-9,12H,15H2,1-3H3,(H,16,18)/t9-,12+/m1/s1
InChIKeyJQFBVBYPEHRYJF-SKDRFNHKSA-N
XLogP2.46
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-2-(dimethylamino)acetamide
CID 51592458
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599
2-[1-(1,3-benzothiazol-2-yl)ethylamino]oxyacetamide
CID 112672683
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylpropanamide
CID 43231791
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide
CID 46957176
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine
CID 114202107
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N,N-dimethylacetamide
CID 43215005

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide (CID 18664320) is (2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)N[C@H](C)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide?
The InChIKey is JQFBVBYPEHRYJF-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-8(2)12(15)13(18)16-9(3)14-17-10-6-4-5-7-11(10)19-14/h4-9,12H,15H2,1-3H3,(H,16,18)/t9-,12+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide?
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide has a molecular weight of 277.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 18664320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).