2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid

C17H25N5O3S — CID 145463203

IUPAC2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCC(C)c1nc(CN(C)C(=O)NC(C)(Cc2cn(C)cn2)C(=O)O)cs1
InChIInChI=1S/C17H25N5O3S/c1-11(2)14-19-13(9-26-14)8-22(5)16(25)20-17(3,15(23)24)6-12-7-21(4)10-18-12/h7,9-11H,6,8H2,1-5H3,(H,20,25)(H,23,24)
InChIKeyAZSIMGMIXWWVKE-UHFFFAOYSA-N
MW379.49 g/mol
LogP2.23
Rot. Bonds7

About 2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid

2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 145463203) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid
PubChem CID145463203
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCC(C)c1nc(CN(C)C(=O)NC(C)(Cc2cn(C)cn2)C(=O)O)cs1
InChIInChI=1S/C17H25N5O3S/c1-11(2)14-19-13(9-26-14)8-22(5)16(25)20-17(3,15(23)24)6-12-7-21(4)10-18-12/h7,9-11H,6,8H2,1-5H3,(H,20,25)(H,23,24)
InChIKeyAZSIMGMIXWWVKE-UHFFFAOYSA-N
XLogP2.23
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid (CID 145463203) is 2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid is CC(C)c1nc(CN(C)C(=O)NC(C)(Cc2cn(C)cn2)C(=O)O)cs1.
What is the InChIKey of 2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is AZSIMGMIXWWVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-11(2)14-19-13(9-26-14)8-22(5)16(25)20-17(3,15(23)24)6-12-7-21(4)10-18-12/h7,9-11H,6,8H2,1-5H3,(H,20,25)(H,23,24).
What are the key properties of 2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 379.49 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 145463203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).