2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid

C9H19N5O7S — CID 145150720

IUPAC2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NS(O)(O)NCc1nc(C(N)CO)no1)C(=O)O
InChIInChI=1S/C9H19N5O7S/c1-4(16)7(9(17)18)14-22(19,20)11-2-6-12-8(13-21-6)5(10)3-15/h4-5,7,11,14-16,19-20H,2-3,10H2,1H3,(H,17,18)
InChIKeyNNBPGWHCCVIHQQ-UHFFFAOYSA-N
MW341.35 g/mol
LogP-1.84
Rot. Bonds9

About 2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid

2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid (PubChem CID 145150720) has the molecular formula C9H19N5O7S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid
PubChem CID145150720
Molecular FormulaC9H19N5O7S
Molecular Weight341.35 g/mol
Exact Mass341.10
IUPAC Name2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NS(O)(O)NCc1nc(C(N)CO)no1)C(=O)O
InChIInChI=1S/C9H19N5O7S/c1-4(16)7(9(17)18)14-22(19,20)11-2-6-12-8(13-21-6)5(10)3-15/h4-5,7,11,14-16,19-20H,2-3,10H2,1H3,(H,17,18)
InChIKeyNNBPGWHCCVIHQQ-UHFFFAOYSA-N
XLogP-1.84
TPSA207.22 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500341.35
LogP ≤ 5-1.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

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]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxypropanoic acid
CID 145150709
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123498855
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]methylsulfamoylamino]-3-hydroxypropanoic acid
CID 167150049
2-[[[3-(1-aminopropyl)-1,2,4-oxadiazol-5-yl]methylamino]sulfanylamino]-3-hydroxybutanoic acid
CID 145150650
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
CID 142578352
2-[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl-propylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 145150676
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
CID 142578351
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-hydroxybutanoic acid;2-methyl-1H-indole
CID 142331384
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid (CID 145150720) is 2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid is CC(O)C(NS(O)(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]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid?
The InChIKey is NNBPGWHCCVIHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O7S/c1-4(16)7(9(17)18)14-22(19,20)11-2-6-12-8(13-21-6)5(10)3-15/h4-5,7,11,14-16,19-20H,2-3,10H2,1H3,(H,17,18).
What are the key properties of 2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid?
2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid has a molecular weight of 341.35 g/mol, XLogP of -1.84, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145150720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).