2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid

C13H21N3O3S — CID 65289539

IUPAC2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid
SMILESCc1csc(NC(=O)NC(C)CCCC(C)C(=O)O)n1
InChIInChI=1S/C13H21N3O3S/c1-8(11(17)18)5-4-6-9(2)14-12(19)16-13-15-10(3)7-20-13/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,14,15,16,19)
InChIKeyQHTIFDHHGAZYBU-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.85
Rot. Bonds7

About 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid

2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid (PubChem CID 65289539) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid
PubChem CID65289539
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid
SMILESCc1csc(NC(=O)NC(C)CCCC(C)C(=O)O)n1
InChIInChI=1S/C13H21N3O3S/c1-8(11(17)18)5-4-6-9(2)14-12(19)16-13-15-10(3)7-20-13/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,14,15,16,19)
InChIKeyQHTIFDHHGAZYBU-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid?
The IUPAC name of 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid (CID 65289539) is 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid.
What is the SMILES notation for 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid?
The canonical SMILES for 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid is Cc1csc(NC(=O)NC(C)CCCC(C)C(=O)O)n1.
What is the InChIKey of 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid?
The InChIKey is QHTIFDHHGAZYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-8(11(17)18)5-4-6-9(2)14-12(19)16-13-15-10(3)7-20-13/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid?
2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid has a molecular weight of 299.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]heptanoic acid is sourced from PubChem (CID 65289539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).