3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid

C14H16N2O3S — CID 158888372

IUPAC3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid
SMILESCc1nc(C2=CCC(C(=O)N(C)CCC(=O)O)=C2)cs1
InChIInChI=1S/C14H16N2O3S/c1-9-15-12(8-20-9)10-3-4-11(7-10)14(19)16(2)6-5-13(17)18/h3,7-8H,4-6H2,1-2H3,(H,17,18)
InChIKeyJDXIDMUPTNCARR-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.10
Rot. Bonds5

About 3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid

3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid (PubChem CID 158888372) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid
PubChem CID158888372
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid
SMILESCc1nc(C2=CCC(C(=O)N(C)CCC(=O)O)=C2)cs1
InChIInChI=1S/C14H16N2O3S/c1-9-15-12(8-20-9)10-3-4-11(7-10)14(19)16(2)6-5-13(17)18/h3,7-8H,4-6H2,1-2H3,(H,17,18)
InChIKeyJDXIDMUPTNCARR-UHFFFAOYSA-N
XLogP2.10
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid (CID 158888372) is 3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid is Cc1nc(C2=CCC(C(=O)N(C)CCC(=O)O)=C2)cs1.
What is the InChIKey of 3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid?
The InChIKey is JDXIDMUPTNCARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-15-12(8-20-9)10-3-4-11(7-10)14(19)16(2)6-5-13(17)18/h3,7-8H,4-6H2,1-2H3,(H,17,18).
What are the key properties of 3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid?
3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 158888372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).