2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid

C13H18N2O4S — CID 122067047

IUPAC2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid
SMILESCc1csc(=O)n1CCC(=O)N(C1CC1)C(C)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-8-7-20-13(19)14(8)6-5-11(16)15(10-3-4-10)9(2)12(17)18/h7,9-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyDUPXAPGNJBUUSE-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.07
Rot. Bonds6

About 2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid

2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid (PubChem CID 122067047) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid
PubChem CID122067047
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid
SMILESCc1csc(=O)n1CCC(=O)N(C1CC1)C(C)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-8-7-20-13(19)14(8)6-5-11(16)15(10-3-4-10)9(2)12(17)18/h7,9-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyDUPXAPGNJBUUSE-UHFFFAOYSA-N
XLogP1.07
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid (CID 122067047) is 2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid is Cc1csc(=O)n1CCC(=O)N(C1CC1)C(C)C(=O)O.
What is the InChIKey of 2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid?
The InChIKey is DUPXAPGNJBUUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-7-20-13(19)14(8)6-5-11(16)15(10-3-4-10)9(2)12(17)18/h7,9-10H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid?
2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 122067047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).