2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid

C11H19N5O6 — CID 123295543

IUPAC2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NCc1nc(C(N)C(C)O)no1)C(=O)O
InChIInChI=1S/C11H19N5O6/c1-4(17)7(12)9-14-6(22-16-9)3-13-11(21)15-8(5(2)18)10(19)20/h4-5,7-8,17-18H,3,12H2,1-2H3,(H,19,20)(H2,13,15,21)
InChIKeyXECYXTPEPBWKKY-UHFFFAOYSA-N
MW317.30 g/mol
LogP-1.92
Rot. Bonds7

About 2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid

2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 123295543) has the molecular formula C11H19N5O6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID123295543
Molecular FormulaC11H19N5O6
Molecular Weight317.30 g/mol
Exact Mass317.13
IUPAC Name2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NCc1nc(C(N)C(C)O)no1)C(=O)O
InChIInChI=1S/C11H19N5O6/c1-4(17)7(12)9-14-6(22-16-9)3-13-11(21)15-8(5(2)18)10(19)20/h4-5,7-8,17-18H,3,12H2,1-2H3,(H,19,20)(H2,13,15,21)
InChIKeyXECYXTPEPBWKKY-UHFFFAOYSA-N
XLogP-1.92
TPSA183.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.30
LogP ≤ 5-1.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123498855
2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid
CID 142301306
acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145150679
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanamide
CID 134423855
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;2-methyl-1H-indole
CID 142331384
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
CID 142578352
3-hydroxy-2-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid
CID 145151152
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
CID 142578351
(4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid
CID 166862719
acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid
CID 145151169
2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 134343741
acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145151204

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (CID 123295543) is 2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)NCc1nc(C(N)C(C)O)no1)C(=O)O.
What is the InChIKey of 2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is XECYXTPEPBWKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O6/c1-4(17)7(12)9-14-6(22-16-9)3-13-11(21)15-8(5(2)18)10(19)20/h4-5,7-8,17-18H,3,12H2,1-2H3,(H,19,20)(H2,13,15,21).
What are the key properties of 2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 317.30 g/mol, XLogP of -1.92, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 123295543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).