2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid

C9H14N4O4 — CID 106403446

IUPAC2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)NCc1ncon1
InChIInChI=1S/C9H14N4O4/c1-6(2)13(4-8(14)15)9(16)10-3-7-11-5-17-12-7/h5-6H,3-4H2,1-2H3,(H,10,16)(H,14,15)
InChIKeyYYYALRYRUNJMKC-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.07
Rot. Bonds5

About 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid

2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid (PubChem CID 106403446) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid
PubChem CID106403446
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)NCc1ncon1
InChIInChI=1S/C9H14N4O4/c1-6(2)13(4-8(14)15)9(16)10-3-7-11-5-17-12-7/h5-6H,3-4H2,1-2H3,(H,10,16)(H,14,15)
InChIKeyYYYALRYRUNJMKC-UHFFFAOYSA-N
XLogP0.07
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)pentanoic acid
CID 106403252
4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid
CID 106404699
2-[(6-methyl-3-pyridinyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 62996719
3-(1,2,4-oxadiazol-3-ylmethylamino)butanoic acid
CID 106399040
2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide
CID 106405226
3-amino-N-(1,2,4-oxadiazol-3-ylmethyl)butanamide
CID 106396857
2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 62056404
N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxobutanamide
CID 106398468
2-[butan-2-yl(1,2-oxazol-3-ylmethylcarbamoyl)amino]acetic acid
CID 81178150
4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106401316
1-benzyl-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 103670811
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 112671622

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid (CID 106403446) is 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid is CC(C)N(CC(=O)O)C(=O)NCc1ncon1.
What is the InChIKey of 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid?
The InChIKey is YYYALRYRUNJMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-6(2)13(4-8(14)15)9(16)10-3-7-11-5-17-12-7/h5-6H,3-4H2,1-2H3,(H,10,16)(H,14,15).
What are the key properties of 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid?
2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid has a molecular weight of 242.23 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 106403446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).