3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid

C13H19N3O3S — CID 106038213

IUPAC3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid
SMILESCc1nc(CCNC(=O)N(CCC(=O)O)C2CC2)cs1
InChIInChI=1S/C13H19N3O3S/c1-9-15-10(8-20-9)4-6-14-13(19)16(11-2-3-11)7-5-12(17)18/h8,11H,2-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyHKPUUKKUGQAYFW-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.64
Rot. Bonds7

About 3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid

3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid (PubChem CID 106038213) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid
PubChem CID106038213
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid
SMILESCc1nc(CCNC(=O)N(CCC(=O)O)C2CC2)cs1
InChIInChI=1S/C13H19N3O3S/c1-9-15-10(8-20-9)4-6-14-13(19)16(11-2-3-11)7-5-12(17)18/h8,11H,2-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyHKPUUKKUGQAYFW-UHFFFAOYSA-N
XLogP1.64
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-propylurea
CID 78886760
3-[cyclopropyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 106420257
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106041455
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103790265
1-cyclopropyl-3-(2,2-dimethylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 110747826
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934821
3-[2-(cyclopenten-1-yl)ethylcarbamoyl-cyclopropylamino]propanoic acid
CID 106178497
2-[cyclopropyl-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]acetic acid
CID 63240581
1-cyclopropyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propan-2-ylurea
CID 110747823
methyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254173
2-hydroxy-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 106509698

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid (CID 106038213) is 3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid is Cc1nc(CCNC(=O)N(CCC(=O)O)C2CC2)cs1.
What is the InChIKey of 3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is HKPUUKKUGQAYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9-15-10(8-20-9)4-6-14-13(19)16(11-2-3-11)7-5-12(17)18/h8,11H,2-7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid?
3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 106038213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).