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

C11H17N3O3S — CID 54962722

IUPAC3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
SMILESCc1csc(CNC(=O)NC(C(=O)O)C(C)C)n1
InChIInChI=1S/C11H17N3O3S/c1-6(2)9(10(15)16)14-11(17)12-4-8-13-7(3)5-18-8/h5-6,9H,4H2,1-3H3,(H,15,16)(H2,12,14,17)
InChIKeyVSGRWGZOBIYXBW-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.36
Rot. Bonds5

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

3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid (PubChem CID 54962722) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
PubChem CID54962722
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
SMILESCc1csc(CNC(=O)NC(C(=O)O)C(C)C)n1
InChIInChI=1S/C11H17N3O3S/c1-6(2)9(10(15)16)14-11(17)12-4-8-13-7(3)5-18-8/h5-6,9H,4H2,1-3H3,(H,15,16)(H2,12,14,17)
InChIKeyVSGRWGZOBIYXBW-UHFFFAOYSA-N
XLogP1.36
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid
CID 54963020
3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 63241161
2-[[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106346510
(2S)-2-hydroxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 130629082
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94172136
1-[(2S)-1-(4-methylphenoxy)propan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 95192938
1-[(2R)-3-methylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 94151930
3-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide;dihydrochloride
CID 119839268
methyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739075
3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 64700096
(2R)-3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 79010063
3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55139744

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid (CID 54962722) is 3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid is Cc1csc(CNC(=O)NC(C(=O)O)C(C)C)n1.
What is the InChIKey of 3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is VSGRWGZOBIYXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-6(2)9(10(15)16)14-11(17)12-4-8-13-7(3)5-18-8/h5-6,9H,4H2,1-3H3,(H,15,16)(H2,12,14,17).
What are the key properties of 3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid?
3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 54962722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).