2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid

C10H15N3O3S — CID 80540931

IUPAC2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
SMILESCC(CCNC(=O)NCc1cscn1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-7(9(14)15)2-3-11-10(16)12-4-8-5-17-6-13-8/h5-7H,2-4H2,1H3,(H,14,15)(H2,11,12,16)
InChIKeyGGVNLLZJQZLYRS-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.05
Rot. Bonds6

About 2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid

2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid (PubChem CID 80540931) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
PubChem CID80540931
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
SMILESCC(CCNC(=O)NCc1cscn1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-7(9(14)15)2-3-11-10(16)12-4-8-5-17-6-13-8/h5-7H,2-4H2,1H3,(H,14,15)(H2,11,12,16)
InChIKeyGGVNLLZJQZLYRS-UHFFFAOYSA-N
XLogP1.05
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65226370
(2S)-2-hydroxy-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 107840016
2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid
CID 106110193
1-methyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 23548401
1-butan-2-yl-3-(1,3-thiazol-4-ylmethyl)urea
CID 49483238
2-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62185365
1-(2-hydroxypentyl)-3-(1,3-thiazol-4-ylmethyl)urea
CID 111338339
(2R)-5-amino-5-oxo-2-(1,3-thiazol-4-ylmethylcarbamoylamino)pentanoic acid
CID 98583925
2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid
CID 80541064
2-methyl-3-(methylamino)-N-(1,3-thiazol-4-ylmethyl)propanamide;dihydrochloride
CID 119868973
2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 115731374
2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 80540659

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid (CID 80540931) is 2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid is CC(CCNC(=O)NCc1cscn1)C(=O)O.
What is the InChIKey of 2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is GGVNLLZJQZLYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-7(9(14)15)2-3-11-10(16)12-4-8-5-17-6-13-8/h5-7H,2-4H2,1H3,(H,14,15)(H2,11,12,16).
What are the key properties of 2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid?
2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 80540931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).