2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid

C12H19N3O3S — CID 55170724

IUPAC2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
SMILESCCCC(C)(NC(=O)NCc1scnc1C)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-4-5-12(3,10(16)17)15-11(18)13-6-9-8(2)14-7-19-9/h7H,4-6H2,1-3H3,(H,16,17)(H2,13,15,18)
InChIKeyQRPNSOGZJZQHOU-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.89
Rot. Bonds6

About 2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid

2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid (PubChem CID 55170724) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
PubChem CID55170724
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
SMILESCCCC(C)(NC(=O)NCc1scnc1C)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-4-5-12(3,10(16)17)15-11(18)13-6-9-8(2)14-7-19-9/h7H,4-6H2,1-3H3,(H,16,17)(H2,13,15,18)
InChIKeyQRPNSOGZJZQHOU-UHFFFAOYSA-N
XLogP1.89
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of 2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid (CID 55170724) is 2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid is CCCC(C)(NC(=O)NCc1scnc1C)C(=O)O.
What is the InChIKey of 2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The InChIKey is QRPNSOGZJZQHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-5-12(3,10(16)17)15-11(18)13-6-9-8(2)14-7-19-9/h7H,4-6H2,1-3H3,(H,16,17)(H2,13,15,18).
What are the key properties of 2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 55170724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).