methyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate

C9H14N4O4 — CID 55103863

IUPACmethyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1nonc1N)C(C)C
InChIInChI=1S/C9H14N4O4/c1-4(2)5(9(15)16-3)11-8(14)6-7(10)13-17-12-6/h4-5H,1-3H3,(H2,10,13)(H,11,14)
InChIKeyFQAUEFOJMHXXMQ-UHFFFAOYSA-N
MW242.24 g/mol
LogP-0.42
Rot. Bonds4

About methyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate

methyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate (PubChem CID 55103863) has the molecular formula C9H14N4O4 and a molecular weight of 242.24 g/mol. Its IUPAC name is methyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate
PubChem CID55103863
Molecular FormulaC9H14N4O4
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Namemethyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1nonc1N)C(C)C
InChIInChI=1S/C9H14N4O4/c1-4(2)5(9(15)16-3)11-8(14)6-7(10)13-17-12-6/h4-5H,1-3H3,(H2,10,13)(H,11,14)
InChIKeyFQAUEFOJMHXXMQ-UHFFFAOYSA-N
XLogP-0.42
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]propanoic acid
CID 78991718
4-amino-N-(dicyclopropylmethyl)-1,2,5-oxadiazole-3-carboxamide
CID 62687641
4-amino-N-(3-propan-2-yloxypropyl)-1,2,5-oxadiazole-3-carboxamide
CID 62685822
4-amino-N-[(1R)-1-(2-bromophenyl)ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 81383381
methyl 2-[(4-amino-1-ethylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 65358129
methyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-3-methylbutanoate
CID 64525404
4-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 81364858
methyl 2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoate
CID 82546712
(2S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetic acid
CID 104898540
methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate
CID 62792031
4-amino-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,2,5-oxadiazole-3-carboxamide
CID 62687601
methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate
CID 113347317

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate (CID 55103863) is methyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1nonc1N)C(C)C.
What is the InChIKey of methyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate?
The InChIKey is FQAUEFOJMHXXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-4(2)5(9(15)16-3)11-8(14)6-7(10)13-17-12-6/h4-5H,1-3H3,(H2,10,13)(H,11,14).
What are the key properties of methyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate?
methyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate has a molecular weight of 242.24 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55103863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).