2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid

C12H18N4O4 — CID 43468668

IUPAC2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NCC(=O)Nc1nnc(C2CC2)o1)C(=O)O
InChIInChI=1S/C12H18N4O4/c1-6(2)9(11(18)19)13-5-8(17)14-12-16-15-10(20-12)7-3-4-7/h6-7,9,13H,3-5H2,1-2H3,(H,18,19)(H,14,16,17)
InChIKeyAFDMLQHIRRKWKD-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.58
Rot. Bonds7

About 2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid

2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid (PubChem CID 43468668) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
PubChem CID43468668
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NCC(=O)Nc1nnc(C2CC2)o1)C(=O)O
InChIInChI=1S/C12H18N4O4/c1-6(2)9(11(18)19)13-5-8(17)14-12-16-15-10(20-12)7-3-4-7/h6-7,9,13H,3-5H2,1-2H3,(H,18,19)(H,14,16,17)
InChIKeyAFDMLQHIRRKWKD-UHFFFAOYSA-N
XLogP0.58
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid (CID 43468668) is 2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid is CC(C)C(NCC(=O)Nc1nnc(C2CC2)o1)C(=O)O.
What is the InChIKey of 2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid?
The InChIKey is AFDMLQHIRRKWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-6(2)9(11(18)19)13-5-8(17)14-12-16-15-10(20-12)7-3-4-7/h6-7,9,13H,3-5H2,1-2H3,(H,18,19)(H,14,16,17).
What are the key properties of 2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid?
2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 43468668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).