4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid

C11H17N3O3S — CID 55143199

IUPAC4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid
SMILESCCCNC(CCSc1nccc(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-2-5-12-8(10(16)17)4-7-18-11-13-6-3-9(15)14-11/h3,6,8,12H,2,4-5,7H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyHKQOJQJNKHVAMO-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.70
Rot. Bonds8

About 4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid

4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid (PubChem CID 55143199) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid
PubChem CID55143199
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid
SMILESCCCNC(CCSc1nccc(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-2-5-12-8(10(16)17)4-7-18-11-13-6-3-9(15)14-11/h3,6,8,12H,2,4-5,7H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyHKQOJQJNKHVAMO-UHFFFAOYSA-N
XLogP0.70
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid?
The IUPAC name of 4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid (CID 55143199) is 4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid?
The canonical SMILES for 4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid is CCCNC(CCSc1nccc(=O)[nH]1)C(=O)O.
What is the InChIKey of 4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid?
The InChIKey is HKQOJQJNKHVAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-2-5-12-8(10(16)17)4-7-18-11-13-6-3-9(15)14-11/h3,6,8,12H,2,4-5,7H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid?
4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanoic acid is sourced from PubChem (CID 55143199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).