acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid

C11H19N5O8 — CID 144802833

IUPACacetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCC(=O)O.N[C@@H](CO)c1nnc(CNC(=O)N[C@@H](CO)C(=O)O)o1
InChIInChI=1S/C9H15N5O6.C2H4O2/c10-4(2-15)7-14-13-6(20-7)1-11-9(19)12-5(3-16)8(17)18;1-2(3)4/h4-5,15-16H,1-3,10H2,(H,17,18)(H2,11,12,19);1H3,(H,3,4)/t4-,5-;/m0./s1
InChIKeyZKGPVFYXXAJGAD-FHAQVOQBSA-N
MW349.30 g/mol
LogP-2.60
Rot. Bonds7

About acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid

acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 144802833) has the molecular formula C11H19N5O8 and a molecular weight of 349.30 g/mol. Its IUPAC name is acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Nameacetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
PubChem CID144802833
Molecular FormulaC11H19N5O8
Molecular Weight349.30 g/mol
Exact Mass349.12
IUPAC Nameacetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCC(=O)O.N[C@@H](CO)c1nnc(CNC(=O)N[C@@H](CO)C(=O)O)o1
InChIInChI=1S/C9H15N5O6.C2H4O2/c10-4(2-15)7-14-13-6(20-7)1-11-9(19)12-5(3-16)8(17)18;1-2(3)4/h4-5,15-16H,1-3,10H2,(H,17,18)(H2,11,12,19);1H3,(H,3,4)/t4-,5-;/m0./s1
InChIKeyZKGPVFYXXAJGAD-FHAQVOQBSA-N
XLogP-2.60
TPSA221.13 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.30
LogP ≤ 5-2.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 145150988
2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid
CID 145150980
2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid
CID 145151020
2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol
CID 144802821
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid
CID 145150883
(2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145150985
2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 142331397
(2R)-2-[[(1R)-3-amino-1-[5-[(2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 129027395
(2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 167150148
acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 144802816
2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]acetic acid
CID 134525926
(2R)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80751039

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid (CID 144802833) is acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid is CC(=O)O.N[C@@H](CO)c1nnc(CNC(=O)N[C@@H](CO)C(=O)O)o1.
What is the InChIKey of acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is ZKGPVFYXXAJGAD-FHAQVOQBSA-N. The full InChI is InChI=1S/C9H15N5O6.C2H4O2/c10-4(2-15)7-14-13-6(20-7)1-11-9(19)12-5(3-16)8(17)18;1-2(3)4/h4-5,15-16H,1-3,10H2,(H,17,18)(H2,11,12,19);1H3,(H,3,4)/t4-,5-;/m0./s1.
What are the key properties of acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 349.30 g/mol, XLogP of -2.60, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 144802833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).