4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid

C12H19N3O3S — CID 63284168

IUPAC4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
SMILESCc1ncsc1CNC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-8-9(19-7-14-8)6-13-11(18)15-12(2,3)5-4-10(16)17/h7H,4-6H2,1-3H3,(H,16,17)(H2,13,15,18)
InChIKeyQWZRHVJULDVDSX-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.89
Rot. Bonds6

About 4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid

4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid (PubChem CID 63284168) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
PubChem CID63284168
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
SMILESCc1ncsc1CNC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-8-9(19-7-14-8)6-13-11(18)15-12(2,3)5-4-10(16)17/h7H,4-6H2,1-3H3,(H,16,17)(H2,13,15,18)
InChIKeyQWZRHVJULDVDSX-UHFFFAOYSA-N
XLogP1.89
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid
CID 63280743
2,2-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63373273
(2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 63283721
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-propylurea
CID 115612251
2-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethoxy]acetic acid
CID 63281019
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 79242130
4-methyl-4-[(2-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 62048340
4-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 62047810
N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63373165
4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000939
3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoyl]propanoic acid
CID 63280700
2-cyano-2-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63284243

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid (CID 63284168) is 4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid is Cc1ncsc1CNC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The InChIKey is QWZRHVJULDVDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8-9(19-7-14-8)6-13-11(18)15-12(2,3)5-4-10(16)17/h7H,4-6H2,1-3H3,(H,16,17)(H2,13,15,18).
What are the key properties of 4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 63284168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).