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

C13H21N3O3S — CID 63241161

IUPAC3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)NCCc1nc(C)cs1)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-4-8(2)11(12(17)18)16-13(19)14-6-5-10-15-9(3)7-20-10/h7-8,11H,4-6H2,1-3H3,(H,17,18)(H2,14,16,19)
InChIKeyPVZMCPLSZLZKIH-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.79
Rot. Bonds7

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

3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid (PubChem CID 63241161) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
PubChem CID63241161
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)NCCc1nc(C)cs1)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-4-8(2)11(12(17)18)16-13(19)14-6-5-10-15-9(3)7-20-10/h7-8,11H,4-6H2,1-3H3,(H,17,18)(H2,14,16,19)
InChIKeyPVZMCPLSZLZKIH-UHFFFAOYSA-N
XLogP1.79
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-3-methylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 94151930
2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid
CID 80540928
1-ethyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 47228479
2-cyclopropyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]acetic acid
CID 55174649
3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 54962722
1-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 115579398
2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 114144694
(2R)-2-amino-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pentanamide
CID 95035833
2-[methyl-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
CID 63240895
(2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 62306858
2-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 63241165
(2S,3S)-2-amino-3-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pentanamide;hydrochloride
CID 154902008

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid (CID 63241161) is 3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid is CCC(C)C(NC(=O)NCCc1nc(C)cs1)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is PVZMCPLSZLZKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-8(2)11(12(17)18)16-13(19)14-6-5-10-15-9(3)7-20-10/h7-8,11H,4-6H2,1-3H3,(H,17,18)(H2,14,16,19).
What are the key properties of 3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid?
3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 299.40 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 63241161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).