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

C11H17N3O3S — CID 65226370

IUPAC3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid
SMILESCC(C)C(CNC(=O)NCc1cscn1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-7(2)9(10(15)16)4-13-11(17)12-3-8-5-18-6-14-8/h5-7,9H,3-4H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyIWDPYGFELZUERS-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.30
Rot. Bonds6

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

3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid (PubChem CID 65226370) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid
PubChem CID65226370
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid
SMILESCC(C)C(CNC(=O)NCc1cscn1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-7(2)9(10(15)16)4-13-11(17)12-3-8-5-18-6-14-8/h5-7,9H,3-4H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyIWDPYGFELZUERS-UHFFFAOYSA-N
XLogP1.30
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid
CID 106110193
2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
CID 80540931
(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 69472054
1-(2-hydroxypentyl)-3-(1,3-thiazol-4-ylmethyl)urea
CID 111338339
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-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 111119591
2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
CID 65265568
3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid
CID 65226600
2-methyl-3-(methylamino)-N-(1,3-thiazol-4-ylmethyl)propanamide;dihydrochloride
CID 119868973
1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 111450585

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid (CID 65226370) is 3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid is CC(C)C(CNC(=O)NCc1cscn1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid?
The InChIKey is IWDPYGFELZUERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7(2)9(10(15)16)4-13-11(17)12-3-8-5-18-6-14-8/h5-7,9H,3-4H2,1-2H3,(H,15,16)(H2,12,13,17).
What are the key properties of 3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid?
3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 65226370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).