2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid

C9H14N6O5 — CID 134423829

IUPAC2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid
SMILESNCc1noc([C@@H](CC(N)=O)NC(=O)NCC(=O)O)n1
InChIInChI=1S/C9H14N6O5/c10-2-6-14-8(20-15-6)4(1-5(11)16)13-9(19)12-3-7(17)18/h4H,1-3,10H2,(H2,11,16)(H,17,18)(H2,12,13,19)/t4-/m1/s1
InChIKeyBRBINLXKCBEEAO-SCSAIBSYSA-N
MW286.25 g/mol
LogP-2.17
Rot. Bonds7

About 2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid

2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid (PubChem CID 134423829) has the molecular formula C9H14N6O5 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid
PubChem CID134423829
Molecular FormulaC9H14N6O5
Molecular Weight286.25 g/mol
Exact Mass286.10
IUPAC Name2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid
SMILESNCc1noc([C@@H](CC(N)=O)NC(=O)NCC(=O)O)n1
InChIInChI=1S/C9H14N6O5/c10-2-6-14-8(20-15-6)4(1-5(11)16)13-9(19)12-3-7(17)18/h4H,1-3,10H2,(H2,11,16)(H,17,18)(H2,12,13,19)/t4-/m1/s1
InChIKeyBRBINLXKCBEEAO-SCSAIBSYSA-N
XLogP-2.17
TPSA186.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 5-2.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid?
The IUPAC name of 2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid (CID 134423829) is 2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid.
What is the SMILES notation for 2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid?
The canonical SMILES for 2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid is NCc1noc([C@@H](CC(N)=O)NC(=O)NCC(=O)O)n1.
What is the InChIKey of 2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid?
The InChIKey is BRBINLXKCBEEAO-SCSAIBSYSA-N. The full InChI is InChI=1S/C9H14N6O5/c10-2-6-14-8(20-15-6)4(1-5(11)16)13-9(19)12-3-7(17)18/h4H,1-3,10H2,(H2,11,16)(H,17,18)(H2,12,13,19)/t4-/m1/s1.
What are the key properties of 2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid?
2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid has a molecular weight of 286.25 g/mol, XLogP of -2.17, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid is sourced from PubChem (CID 134423829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).