3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid

C11H17N3O3S — CID 54963067

IUPAC3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid
SMILESCc1nc(C)c(C(C)NC(=O)NCCC(=O)O)s1
InChIInChI=1S/C11H17N3O3S/c1-6-10(18-8(3)13-6)7(2)14-11(17)12-5-4-9(15)16/h7H,4-5H2,1-3H3,(H,15,16)(H2,12,14,17)
InChIKeyQPRHIEQYJBAWAA-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.59
Rot. Bonds5

About 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid

3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 54963067) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid
PubChem CID54963067
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid
SMILESCc1nc(C)c(C(C)NC(=O)NCCC(=O)O)s1
InChIInChI=1S/C11H17N3O3S/c1-6-10(18-8(3)13-6)7(2)14-11(17)12-5-4-9(15)16/h7H,4-5H2,1-3H3,(H,15,16)(H2,12,14,17)
InChIKeyQPRHIEQYJBAWAA-UHFFFAOYSA-N
XLogP1.59
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
CID 94195848
N~2~-[(dimethylamino)carbonyl]-N~1~-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]glycinamide
CID 91794831
1-(cyclopropylmethyl)-3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea
CID 94196349
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
CID 47317384
1-[1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47329251
2-[[1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 113792922
Methyl 3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]propanoate
CID 43139664
3-[1-(2,5-Dimethyl-1,3-thiazol-4-yl)ethylamino]propanoic acid
CID 43139805
2-[1-(2-Tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]acetic acid
CID 43774265
Methyl 3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propanoate
CID 43774763
Methyl 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoate
CID 43774765
3-[1-(4-Methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid
CID 43774871

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid (CID 54963067) is 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid is Cc1nc(C)c(C(C)NC(=O)NCCC(=O)O)s1.
What is the InChIKey of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is QPRHIEQYJBAWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-6-10(18-8(3)13-6)7(2)14-11(17)12-5-4-9(15)16/h7H,4-5H2,1-3H3,(H,15,16)(H2,12,14,17).
What are the key properties of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid?
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 54963067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).