2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid

C13H14N4O4 — CID 114917606

IUPAC2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid
SMILESNc1nonc1C(=O)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H14N4O4/c14-11-10(16-21-17-11)12(18)15-9(13(19)20)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,14,17)(H,15,18)(H,19,20)
InChIKeyDHSPFROZQKOHAT-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.47
Rot. Bonds6

About 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid

2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid (PubChem CID 114917606) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid
PubChem CID114917606
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid
SMILESNc1nonc1C(=O)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H14N4O4/c14-11-10(16-21-17-11)12(18)15-9(13(19)20)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,14,17)(H,15,18)(H,19,20)
InChIKeyDHSPFROZQKOHAT-UHFFFAOYSA-N
XLogP0.47
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-(4-phenylbutan-2-yl)-1,2,5-oxadiazole-3-carboxamide
CID 55090938
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid
CID 104983214
(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid
CID 104983176
4-amino-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,2,5-oxadiazole-3-carboxamide
CID 92606092
4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide
CID 4316930
4-phenyl-2-(1,3-thiazole-4-carbonylamino)butanoic acid
CID 114916710
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
4-phenyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 114916656
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 90371442
3-amino-N-[(2R)-4-phenylbutan-2-yl]pyrazine-2-carboxamide
CID 30138259

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid (CID 114917606) is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid is Nc1nonc1C(=O)NC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid?
The InChIKey is DHSPFROZQKOHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-11-10(16-21-17-11)12(18)15-9(13(19)20)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,14,17)(H,15,18)(H,19,20).
What are the key properties of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid?
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid has a molecular weight of 290.28 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 114917606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).