2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid

C10H13ClN2O4 — CID 166390423

IUPAC2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCc1cc(Cl)no1)C(=O)O
InChIInChI=1S/C10H13ClN2O4/c1-2-7(10(15)16)12-9(14)4-3-6-5-8(11)13-17-6/h5,7H,2-4H2,1H3,(H,12,14)(H,15,16)
InChIKeyMKAQKYFCNDRXQU-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.24
Rot. Bonds6

About 2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid

2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid (PubChem CID 166390423) has the molecular formula C10H13ClN2O4 and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid
PubChem CID166390423
Molecular FormulaC10H13ClN2O4
Molecular Weight260.68 g/mol
Exact Mass260.06
IUPAC Name2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCc1cc(Cl)no1)C(=O)O
InChIInChI=1S/C10H13ClN2O4/c1-2-7(10(15)16)12-9(14)4-3-6-5-8(11)13-17-6/h5,7H,2-4H2,1H3,(H,12,14)(H,15,16)
InChIKeyMKAQKYFCNDRXQU-UHFFFAOYSA-N
XLogP1.24
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid?
The IUPAC name of 2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid (CID 166390423) is 2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid?
The canonical SMILES for 2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid is CCC(NC(=O)CCc1cc(Cl)no1)C(=O)O.
What is the InChIKey of 2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid?
The InChIKey is MKAQKYFCNDRXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4/c1-2-7(10(15)16)12-9(14)4-3-6-5-8(11)13-17-6/h5,7H,2-4H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid?
2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid has a molecular weight of 260.68 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 166390423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).