(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid

C10H16N2O2S — CID 139573608

IUPAC(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid
SMILESCc1ncc(CN[C@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C10H16N2O2S/c1-6(2)9(10(13)14)12-5-8-4-11-7(3)15-8/h4,6,9,12H,5H2,1-3H3,(H,13,14)/t9-/m0/s1
InChIKeyRDJFEJHQLSRBBE-VIFPVBQESA-N
MW228.32 g/mol
LogP1.65
Rot. Bonds5

About (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid

(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid (PubChem CID 139573608) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid
PubChem CID139573608
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid
SMILESCc1ncc(CN[C@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C10H16N2O2S/c1-6(2)9(10(13)14)12-5-8-4-11-7(3)15-8/h4,6,9,12H,5H2,1-3H3,(H,13,14)/t9-/m0/s1
InChIKeyRDJFEJHQLSRBBE-VIFPVBQESA-N
XLogP1.65
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 121517491
3,3,3-Trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
CID 79789661
3,3,3-Trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 79800825
3,3,3-Trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid
CID 103243292
3,3,3-Trifluoro-2-methyl-2-(1,3-thiazol-5-ylmethylamino)propanoic acid
CID 112641452
4,4,4-Trifluoro-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 121878690
3-Fluoro-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 121945167
4,4-Difluoro-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 121956461
2-[Cyclopropylmethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122041577
2-[Ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042384
(2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid
CID 166302037
(2R)-3-methyl-2-(1,3-thiazol-5-ylmethylcarbamoylamino)butanoic acid
CID 54202469

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid (CID 139573608) is (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid is Cc1ncc(CN[C@H](C(=O)O)C(C)C)s1.
What is the InChIKey of (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid?
The InChIKey is RDJFEJHQLSRBBE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-6(2)9(10(13)14)12-5-8-4-11-7(3)15-8/h4,6,9,12H,5H2,1-3H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid?
(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid has a molecular weight of 228.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid is sourced from PubChem (CID 139573608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).