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

C11H17N3O3S — CID 64700096

IUPAC3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
SMILESCc1csc(CNC(=O)NC(C)(C)CC(=O)O)n1
InChIInChI=1S/C11H17N3O3S/c1-7-6-18-8(13-7)5-12-10(17)14-11(2,3)4-9(15)16/h6H,4-5H2,1-3H3,(H,15,16)(H2,12,14,17)
InChIKeyCDAGIDIAXXABOR-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.50
Rot. Bonds5

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

3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid (PubChem CID 64700096) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
PubChem CID64700096
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
SMILESCc1csc(CNC(=O)NC(C)(C)CC(=O)O)n1
InChIInChI=1S/C11H17N3O3S/c1-7-6-18-8(13-7)5-12-10(17)14-11(2,3)4-9(15)16/h6H,4-5H2,1-3H3,(H,15,16)(H2,12,14,17)
InChIKeyCDAGIDIAXXABOR-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid
CID 62934592
2-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 63241165
3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
CID 114128736
2-[carboxymethyl-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]acetic acid
CID 63644619
methyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739075
2-amino-2-cyclopropyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 61044328
3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 54962722
3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 64702591
2-[4-[[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458614
2-[1-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]cyclohexyl]acetic acid
CID 64700291
3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
CID 65245781
3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 63185095

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid (CID 64700096) is 3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid is Cc1csc(CNC(=O)NC(C)(C)CC(=O)O)n1.
What is the InChIKey of 3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is CDAGIDIAXXABOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7-6-18-8(13-7)5-12-10(17)14-11(2,3)4-9(15)16/h6H,4-5H2,1-3H3,(H,15,16)(H2,12,14,17).
What are the key properties of 3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid?
3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 64700096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).