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

C12H19N3O3S — CID 80540928

IUPAC2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1csc(CCNC(=O)NCCC(C)C(=O)O)n1
InChIInChI=1S/C12H19N3O3S/c1-8(11(16)17)3-5-13-12(18)14-6-4-10-15-9(2)7-19-10/h7-8H,3-6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyHRQRKMMFZJROFW-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.40
Rot. Bonds7

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

2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 80540928) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid
PubChem CID80540928
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1csc(CCNC(=O)NCCC(C)C(=O)O)n1
InChIInChI=1S/C12H19N3O3S/c1-8(11(16)17)3-5-13-12(18)14-6-4-10-15-9(2)7-19-10/h7-8H,3-6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyHRQRKMMFZJROFW-UHFFFAOYSA-N
XLogP1.40
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 47228479
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
3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 63241161
1-[(2R)-3-methylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 94151930
(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
2-cyclopropyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]acetic acid
CID 55174649
2-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 63241165
4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63240888
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-propan-2-yl-1,3-thiazole-2-carboxamide
CID 122565410
2,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 39071901

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid (CID 80540928) is 2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid is Cc1csc(CCNC(=O)NCCC(C)C(=O)O)n1.
What is the InChIKey of 2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is HRQRKMMFZJROFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8(11(16)17)3-5-13-12(18)14-6-4-10-15-9(2)7-19-10/h7-8H,3-6H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid?
2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 80540928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).