2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid

C10H19N5O4S — CID 145150650

IUPAC2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid
SMILESCCC(N)c1noc(CNSNC(C(=O)O)C(C)O)n1
InChIInChI=1S/C10H19N5O4S/c1-3-6(11)9-13-7(19-14-9)4-12-20-15-8(5(2)16)10(17)18/h5-6,8,12,15-16H,3-4,11H2,1-2H3,(H,17,18)
InChIKeyOHCKBLIQYQZGMG-UHFFFAOYSA-N
MW305.36 g/mol
LogP-0.44
Rot. Bonds9

About 2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid

2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid (PubChem CID 145150650) has the molecular formula C10H19N5O4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid
PubChem CID145150650
Molecular FormulaC10H19N5O4S
Molecular Weight305.36 g/mol
Exact Mass305.12
IUPAC Name2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid
SMILESCCC(N)c1noc(CNSNC(C(=O)O)C(C)O)n1
InChIInChI=1S/C10H19N5O4S/c1-3-6(11)9-13-7(19-14-9)4-12-20-15-8(5(2)16)10(17)18/h5-6,8,12,15-16H,3-4,11H2,1-2H3,(H,17,18)
InChIKeyOHCKBLIQYQZGMG-UHFFFAOYSA-N
XLogP-0.44
TPSA146.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid
CID 145150720
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123498855
acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid
CID 145150719
2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123295543
2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid
CID 166862835
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanamide
CID 134423855
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]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 145150676
1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine
CID 166862692
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
CID 142578352
1-[5-(3-methylbutyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325212
(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-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid (CID 145150650) is 2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid is CCC(N)c1noc(CNSNC(C(=O)O)C(C)O)n1.
What is the InChIKey of 2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid?
The InChIKey is OHCKBLIQYQZGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O4S/c1-3-6(11)9-13-7(19-14-9)4-12-20-15-8(5(2)16)10(17)18/h5-6,8,12,15-16H,3-4,11H2,1-2H3,(H,17,18).
What are the key properties of 2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid?
2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid has a molecular weight of 305.36 g/mol, XLogP of -0.44, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145150650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).