(2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid

C8H13N3O2S — CID 122049683

IUPAC(2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
SMILESCc1nsc(N[C@H](C(=O)O)C(C)C)n1
InChIInChI=1S/C8H13N3O2S/c1-4(2)6(7(12)13)10-8-9-5(3)11-14-8/h4,6H,1-3H3,(H,12,13)(H,9,10,11)/t6-/m0/s1
InChIKeyKLRHMVGVDLENQT-LURJTMIESA-N
MW215.28 g/mol
LogP1.37
Rot. Bonds4

About (2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid

(2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid (PubChem CID 122049683) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
PubChem CID122049683
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name(2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
SMILESCc1nsc(N[C@H](C(=O)O)C(C)C)n1
InChIInChI=1S/C8H13N3O2S/c1-4(2)6(7(12)13)10-8-9-5(3)11-14-8/h4,6H,1-3H3,(H,12,13)(H,9,10,11)/t6-/m0/s1
InChIKeyKLRHMVGVDLENQT-LURJTMIESA-N
XLogP1.37
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanamide
CID 103894668
methyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate
CID 65268355
3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid
CID 65267662
3-methyl-2-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,2-diamine
CID 65273090
3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
CID 79033406
3-methyl-N-(2-methyl-1-phenylpropyl)-1,2,4-thiadiazol-5-amine
CID 133345383
3,3-dimethyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
CID 130703976
(2S,3S)-3-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]pentanoic acid
CID 122050568
2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 121204763
N-(1-methoxypropan-2-yl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 65268030
2-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-3-methylbutanamide
CID 114268329
(2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 7456431

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid (CID 122049683) is (2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid is Cc1nsc(N[C@H](C(=O)O)C(C)C)n1.
What is the InChIKey of (2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The InChIKey is KLRHMVGVDLENQT-LURJTMIESA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-4(2)6(7(12)13)10-8-9-5(3)11-14-8/h4,6H,1-3H3,(H,12,13)(H,9,10,11)/t6-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
(2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid has a molecular weight of 215.28 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 122049683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).