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

C12H19N3O3S — CID 65224255

IUPAC2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)c1nc(C)cs1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-4-9(11(16)17)5-13-12(18)15-8(3)10-14-7(2)6-19-10/h6,8-9H,4-5H2,1-3H3,(H,16,17)(H2,13,15,18)
InChIKeyJXSDOGCAPRICCQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.92
Rot. Bonds6

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

2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid (PubChem CID 65224255) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
PubChem CID65224255
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)c1nc(C)cs1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-4-9(11(16)17)5-13-12(18)15-8(3)10-14-7(2)6-19-10/h6,8-9H,4-5H2,1-3H3,(H,16,17)(H2,13,15,18)
InChIKeyJXSDOGCAPRICCQ-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 113387472
(2R)-2-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78995805
2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 113308289
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 111119603
2-[[(4-methyl-1,3-thiazol-2-yl)amino]methyl]butanoic acid
CID 65226722
2-methyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-oxopropanoic acid
CID 114898569
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 95269403
2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65224155
2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanoic acid
CID 83041636
N-[4-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoylamino]phenyl]propanamide
CID 95311131
1,1-diethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 115609023
2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283453

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid (CID 65224255) is 2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid is CCC(CNC(=O)NC(C)c1nc(C)cs1)C(=O)O.
What is the InChIKey of 2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
The InChIKey is JXSDOGCAPRICCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-9(11(16)17)5-13-12(18)15-8(3)10-14-7(2)6-19-10/h6,8-9H,4-5H2,1-3H3,(H,16,17)(H2,13,15,18).
What are the key properties of 2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65224255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).