2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid

C12H19N3O3S — CID 113387472

IUPAC2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)c1ncc(C)s1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-4-9(11(16)17)6-14-12(18)15-8(3)10-13-5-7(2)19-10/h5,8-9H,4,6H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyRWOPIQDNVPEGCI-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.92
Rot. Bonds6

About 2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid

2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid (PubChem CID 113387472) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
PubChem CID113387472
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)c1ncc(C)s1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-4-9(11(16)17)6-14-12(18)15-8(3)10-13-5-7(2)19-10/h5,8-9H,4,6H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyRWOPIQDNVPEGCI-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

1-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propylurea
CID 115680005
2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 65224255
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 124855445
1-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113251523
1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 111841005
2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283453
(2S)-2-amino-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide
CID 103814989
2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65224155
1-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(2S)-2-hydroxypropyl]urea
CID 102563246
2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65223595
2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid
CID 65223899
1-(2-hydroxy-1-phenylethyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 111840994

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid (CID 113387472) is 2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid is CCC(CNC(=O)NC(C)c1ncc(C)s1)C(=O)O.
What is the InChIKey of 2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
The InChIKey is RWOPIQDNVPEGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-9(11(16)17)6-14-12(18)15-8(3)10-13-5-7(2)19-10/h5,8-9H,4,6H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
2-[[1-(5-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-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 113387472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).