(2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid

C12H18N2O4S — CID 61144249

IUPAC(2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
SMILESCc1csc(=O)n1CC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H18N2O4S/c1-7-6-19-11(18)14(7)5-8(15)13-9(10(16)17)12(2,3)4/h6,9H,5H2,1-4H3,(H,13,15)(H,16,17)/t9-/m1/s1
InChIKeyIUIJVTNJQWYDEE-SECBINFHSA-N
MW286.35 g/mol
LogP0.83
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid

(2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid (PubChem CID 61144249) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
PubChem CID61144249
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
SMILESCc1csc(=O)n1CC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H18N2O4S/c1-7-6-19-11(18)14(7)5-8(15)13-9(10(16)17)12(2,3)4/h6,9H,5H2,1-4H3,(H,13,15)(H,16,17)/t9-/m1/s1
InChIKeyIUIJVTNJQWYDEE-SECBINFHSA-N
XLogP0.83
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
CID 61137861
2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid
CID 43355368
2-methyl-6-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid
CID 65286010
N-(2-hydroxy-2-methylpropyl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 65109590
(2R)-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanedioic acid
CID 107831593
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914378
N-(4-hydroxy-2,2-dimethylbutyl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 103772455
2-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]pentanoic acid
CID 65218357
tert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate
CID 86853820
N-(1-hydroxy-3-methylpentan-3-yl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 113356492
methyl 3,3-dimethyl-2-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethylamino]butanoate
CID 71972995
4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid
CID 43171939

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid (CID 61144249) is (2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid is Cc1csc(=O)n1CC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid?
The InChIKey is IUIJVTNJQWYDEE-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7-6-19-11(18)14(7)5-8(15)13-9(10(16)17)12(2,3)4/h6,9H,5H2,1-4H3,(H,13,15)(H,16,17)/t9-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid?
(2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 61144249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).