(2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide

C12H21N3OS2 — CID 54960202

IUPAC(2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C12H21N3OS2/c1-12(2,3)9-7-18-11(14-9)15-10(16)8(13)5-6-17-4/h7-8H,5-6,13H2,1-4H3,(H,14,15,16)/t8-/m0/s1
InChIKeyKVJYTEZMWWOLOD-QMMMGPOBSA-N
MW287.45 g/mol
LogP2.46
Rot. Bonds5

About (2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide (PubChem CID 54960202) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide
PubChem CID54960202
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC Name(2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C12H21N3OS2/c1-12(2,3)9-7-18-11(14-9)15-10(16)8(13)5-6-17-4/h7-8H,5-6,13H2,1-4H3,(H,14,15,16)/t8-/m0/s1
InChIKeyKVJYTEZMWWOLOD-QMMMGPOBSA-N
XLogP2.46
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 104906853
(2R)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)propanamide
CID 78973521
3-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methoxypropanamide
CID 114145061
(2S)-2-amino-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride
CID 119283859
2-amino-N-[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride
CID 119269970
(2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 119267011
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
(2R)-2-amino-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 104908213
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107025368
(2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119329715
(2S)-2-amino-N-(6-fluoro-2-pyridinyl)-4-methylsulfanylbutanamide
CID 104893696
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide (CID 54960202) is (2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1nc(C(C)(C)C)cs1.
What is the InChIKey of (2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide?
The InChIKey is KVJYTEZMWWOLOD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21N3OS2/c1-12(2,3)9-7-18-11(14-9)15-10(16)8(13)5-6-17-4/h7-8H,5-6,13H2,1-4H3,(H,14,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide has a molecular weight of 287.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 54960202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).