2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid

C13H21N3O3S — CID 63838396

IUPAC2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)N(C)Cc1scnc1C)C(C)(C)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-6-16(13(3,4)11(17)18)12(19)15(5)7-10-9(2)14-8-20-10/h8H,6-7H2,1-5H3,(H,17,18)
InChIKeyZBXQEDWQQJANCS-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.19
Rot. Bonds5

About 2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid

2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid (PubChem CID 63838396) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid
PubChem CID63838396
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)N(C)Cc1scnc1C)C(C)(C)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-6-16(13(3,4)11(17)18)12(19)15(5)7-10-9(2)14-8-20-10/h8H,6-7H2,1-5H3,(H,17,18)
InChIKeyZBXQEDWQQJANCS-UHFFFAOYSA-N
XLogP2.19
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid (CID 63838396) is 2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid is CCN(C(=O)N(C)Cc1scnc1C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is ZBXQEDWQQJANCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-6-16(13(3,4)11(17)18)12(19)15(5)7-10-9(2)14-8-20-10/h8H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid?
2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 299.40 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 63838396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).