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

C12H19N3O3S — CID 55260194

IUPAC3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCc1ncsc1CN(C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H19N3O3S/c1-7(2)10(11(16)17)14-12(18)15(4)5-9-8(3)13-6-19-9/h6-7,10H,5H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyIPBJCBFNLSIMLK-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.70
Rot. Bonds5

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

3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 55260194) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid
PubChem CID55260194
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCc1ncsc1CN(C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H19N3O3S/c1-7(2)10(11(16)17)14-12(18)15(4)5-9-8(3)13-6-19-9/h6-7,10H,5H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyIPBJCBFNLSIMLK-UHFFFAOYSA-N
XLogP1.70
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid
CID 81085401
2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid
CID 79413835
N,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-sulfanylbutanamide
CID 107030171
4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
CID 77009501
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63821575
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 63836669
2-amino-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 63837959
3-cyclohexyl-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 115619023
2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
CID 65301260
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid
CID 63843969
2-amino-N,3,3-trimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 77009506
2-(butan-2-ylamino)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63836373

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid (CID 55260194) is 3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid is Cc1ncsc1CN(C)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is IPBJCBFNLSIMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7(2)10(11(16)17)14-12(18)15(4)5-9-8(3)13-6-19-9/h6-7,10H,5H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid?
3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 55260194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).