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

C12H18N2O3S — CID 65220312

IUPAC3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid
SMILESCc1nc(CC(=O)NCC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C12H18N2O3S/c1-7(2)10(12(16)17)5-13-11(15)4-9-6-18-8(3)14-9/h6-7,10H,4-5H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyKHHNVZAMYWBUMG-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.47
Rot. Bonds6

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

3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid (PubChem CID 65220312) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid
PubChem CID65220312
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid
SMILESCc1nc(CC(=O)NCC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C12H18N2O3S/c1-7(2)10(12(16)17)5-13-11(15)4-9-6-18-8(3)14-9/h6-7,10H,4-5H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyKHHNVZAMYWBUMG-UHFFFAOYSA-N
XLogP1.47
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid
CID 65215659
N-(2,2-dimethoxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110463239
(2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 51052302
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110885409
(2R)-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 28819853
N-(2-methyl-1-phenylpropyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78813908
N-(2-bromoprop-2-enyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 115594716
N-(2-chloroprop-2-enyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 115636734
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580
(2S)-4-hydroxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 107822577
2-[2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]acetic acid
CID 81311652
4-[2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]ethyl]benzoic acid
CID 43665653

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid (CID 65220312) is 3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid is Cc1nc(CC(=O)NCC(C(=O)O)C(C)C)cs1.
What is the InChIKey of 3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid?
The InChIKey is KHHNVZAMYWBUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7(2)10(12(16)17)5-13-11(15)4-9-6-18-8(3)14-9/h6-7,10H,4-5H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid?
3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65220312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).