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

C13H22N6O8 — CID 145150883

IUPACacetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid
SMILESCC(N)=O.NC(CO)c1noc(CNC(=O)NC(CCC(=O)O)C(=O)O)n1
InChIInChI=1S/C11H17N5O7.C2H5NO/c12-5(4-17)9-15-7(23-16-9)3-13-11(22)14-6(10(20)21)1-2-8(18)19;1-2(3)4/h5-6,17H,1-4,12H2,(H,18,19)(H,20,21)(H2,13,14,22);1H3,(H2,3,4)
InChIKeyYSRZRGYYBOCEBL-UHFFFAOYSA-N
MW390.35 g/mol
LogP-2.33
Rot. Bonds9

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

acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid (PubChem CID 145150883) has the molecular formula C13H22N6O8 and a molecular weight of 390.35 g/mol. Its IUPAC name is acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Nameacetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid
PubChem CID145150883
Molecular FormulaC13H22N6O8
Molecular Weight390.35 g/mol
Exact Mass390.15
IUPAC Nameacetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid
SMILESCC(N)=O.NC(CO)c1noc(CNC(=O)NC(CCC(=O)O)C(=O)O)n1
InChIInChI=1S/C11H17N5O7.C2H5NO/c12-5(4-17)9-15-7(23-16-9)3-13-11(22)14-6(10(20)21)1-2-8(18)19;1-2(3)4/h5-6,17H,1-4,12H2,(H,18,19)(H,20,21)(H2,13,14,22);1H3,(H2,3,4)
InChIKeyYSRZRGYYBOCEBL-UHFFFAOYSA-N
XLogP-2.33
TPSA243.99 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 5-2.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
CID 139322057
[(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium
CID 148636020
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
CID 123498855
(4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
CID 134343614
2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 142331397
(4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid
CID 166862719
(2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 167150148
acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxypropanoic acid
CID 145150709
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-methoxybutanoic acid
CID 142578352
acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one
CID 144802799

Frequently Asked Questions

What is the IUPAC name of acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid?
The IUPAC name of acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid (CID 145150883) is acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid?
The canonical SMILES for acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid is CC(N)=O.NC(CO)c1noc(CNC(=O)NC(CCC(=O)O)C(=O)O)n1.
What is the InChIKey of acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid?
The InChIKey is YSRZRGYYBOCEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O7.C2H5NO/c12-5(4-17)9-15-7(23-16-9)3-13-11(22)14-6(10(20)21)1-2-8(18)19;1-2(3)4/h5-6,17H,1-4,12H2,(H,18,19)(H,20,21)(H2,13,14,22);1H3,(H2,3,4).
What are the key properties of acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid?
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid has a molecular weight of 390.35 g/mol, XLogP of -2.33, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 145150883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).