3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid

C11H17N3O3S — CID 122091531

IUPAC3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid
SMILESCC(C)c1cnc(NC(=O)N(C)CCC(=O)O)s1
InChIInChI=1S/C11H17N3O3S/c1-7(2)8-6-12-10(18-8)13-11(17)14(3)5-4-9(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)(H,12,13,17)
InChIKeyNIPXLXRBMPEHJX-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.20
Rot. Bonds5

About 3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid

3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid (PubChem CID 122091531) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid
PubChem CID122091531
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid
SMILESCC(C)c1cnc(NC(=O)N(C)CCC(=O)O)s1
InChIInChI=1S/C11H17N3O3S/c1-7(2)8-6-12-10(18-8)13-11(17)14(3)5-4-9(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)(H,12,13,17)
InChIKeyNIPXLXRBMPEHJX-UHFFFAOYSA-N
XLogP2.20
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid (CID 122091531) is 3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid is CC(C)c1cnc(NC(=O)N(C)CCC(=O)O)s1.
What is the InChIKey of 3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid?
The InChIKey is NIPXLXRBMPEHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7(2)8-6-12-10(18-8)13-11(17)14(3)5-4-9(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)(H,12,13,17).
What are the key properties of 3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid?
3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122091531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).