(2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid

C9H13N5O5 — CID 106403863

IUPAC(2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)NCCc1ncno1)C(=O)O
InChIInChI=1S/C9H13N5O5/c10-6(15)3-5(8(16)17)14-9(18)11-2-1-7-12-4-13-19-7/h4-5H,1-3H2,(H2,10,15)(H,16,17)(H2,11,14,18)/t5-/m0/s1
InChIKeyARNBSIHRBKQARQ-YFKPBYRVSA-N
MW271.23 g/mol
LogP-1.76
Rot. Bonds7

About (2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 106403863) has the molecular formula C9H13N5O5 and a molecular weight of 271.23 g/mol. Its IUPAC name is (2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
PubChem CID106403863
Molecular FormulaC9H13N5O5
Molecular Weight271.23 g/mol
Exact Mass271.09
IUPAC Name(2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)NCCc1ncno1)C(=O)O
InChIInChI=1S/C9H13N5O5/c10-6(15)3-5(8(16)17)14-9(18)11-2-1-7-12-4-13-19-7/h4-5H,1-3H2,(H2,10,15)(H,16,17)(H2,11,14,18)/t5-/m0/s1
InChIKeyARNBSIHRBKQARQ-YFKPBYRVSA-N
XLogP-1.76
TPSA160.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]hexanoic acid
CID 114184488
(2S)-4-amino-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106420662
3-(1H-imidazol-5-yl)-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106403775
(2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64525694
(2S)-4-amino-2-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63716616
(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 63714896
4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64530595
3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid
CID 104889379
(2R)-4-amino-2-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106421305
4-amino-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 80689101
4-amino-2-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 106397296
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid (CID 106403863) is (2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)NCCc1ncno1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is ARNBSIHRBKQARQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13N5O5/c10-6(15)3-5(8(16)17)14-9(18)11-2-1-7-12-4-13-19-7/h4-5H,1-3H2,(H2,10,15)(H,16,17)(H2,11,14,18)/t5-/m0/s1.
What are the key properties of (2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 271.23 g/mol, XLogP of -1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 106403863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).