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

C10H17N5O6 — CID 123498855

IUPAC2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NCc1nc(C(N)CO)no1)C(=O)O
InChIInChI=1S/C10H17N5O6/c1-4(17)7(9(18)19)14-10(20)12-2-6-13-8(15-21-6)5(11)3-16/h4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,14,20)
InChIKeyRQYXERLRNMOEHR-UHFFFAOYSA-N
MW303.28 g/mol
LogP-2.31
Rot. Bonds7

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

2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 123498855) has the molecular formula C10H17N5O6 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID123498855
Molecular FormulaC10H17N5O6
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NCc1nc(C(N)CO)no1)C(=O)O
InChIInChI=1S/C10H17N5O6/c1-4(17)7(9(18)19)14-10(20)12-2-6-13-8(15-21-6)5(11)3-16/h4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,14,20)
InChIKeyRQYXERLRNMOEHR-UHFFFAOYSA-N
XLogP-2.31
TPSA183.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.28
LogP ≤ 5-2.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[[3-(1-amino-2-hydroxyethyl)-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-hydroxybutanamide
CID 134423855
2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123295543
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
CID 142578352
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
CID 142578351
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;2-methyl-1H-indole
CID 142331384
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]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid
CID 145150720
acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid
CID 145150719
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid
CID 145150883
(2R,3R)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 155529077
2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 145150676
(4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid
CID 166862719

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (CID 123498855) is 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)NCc1nc(C(N)CO)no1)C(=O)O.
What is the InChIKey of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is RQYXERLRNMOEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O6/c1-4(17)7(9(18)19)14-10(20)12-2-6-13-8(15-21-6)5(11)3-16/h4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,14,20).
What are the key properties of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 303.28 g/mol, XLogP of -2.31, 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-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 123498855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).