2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid

C13H23N5O6 — CID 145150676

IUPAC2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid
SMILESCCCN(Cc1nc(C(N)CO)no1)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C13H23N5O6/c1-3-4-18(13(23)16-10(7(2)20)12(21)22)5-9-15-11(17-24-9)8(14)6-19/h7-8,10,19-20H,3-6,14H2,1-2H3,(H,16,23)(H,21,22)
InChIKeyLVMJEHZXGTZURA-UHFFFAOYSA-N
MW345.36 g/mol
LogP-1.18
Rot. Bonds9

About 2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid

2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid (PubChem CID 145150676) has the molecular formula C13H23N5O6 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid
PubChem CID145150676
Molecular FormulaC13H23N5O6
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid
SMILESCCCN(Cc1nc(C(N)CO)no1)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C13H23N5O6/c1-3-4-18(13(23)16-10(7(2)20)12(21)22)5-9-15-11(17-24-9)8(14)6-19/h7-8,10,19-20H,3-6,14H2,1-2H3,(H,16,23)(H,21,22)
InChIKeyLVMJEHZXGTZURA-UHFFFAOYSA-N
XLogP-1.18
TPSA175.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-1.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid (CID 145150676) is 2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid is CCCN(Cc1nc(C(N)CO)no1)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is LVMJEHZXGTZURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O6/c1-3-4-18(13(23)16-10(7(2)20)12(21)22)5-9-15-11(17-24-9)8(14)6-19/h7-8,10,19-20H,3-6,14H2,1-2H3,(H,16,23)(H,21,22).
What are the key properties of 2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid?
2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 345.36 g/mol, XLogP of -1.18, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145150676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).