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

C8H15N5O7S — CID 167150049

IUPAC2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid
SMILESNC(CO)c1noc(CNS(=O)(=O)NC(CO)C(=O)O)n1
InChIInChI=1S/C8H15N5O7S/c9-4(2-14)7-11-6(20-12-7)1-10-21(18,19)13-5(3-15)8(16)17/h4-5,10,13-15H,1-3,9H2,(H,16,17)
InChIKeyNAWMMRNWNLGDBT-UHFFFAOYSA-N
MW325.30 g/mol
LogP-3.57
Rot. Bonds9

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

2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid (PubChem CID 167150049) has the molecular formula C8H15N5O7S and a molecular weight of 325.30 g/mol. Its IUPAC name is 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid
PubChem CID167150049
Molecular FormulaC8H15N5O7S
Molecular Weight325.30 g/mol
Exact Mass325.07
IUPAC Name2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid
SMILESNC(CO)c1noc(CNS(=O)(=O)NC(CO)C(=O)O)n1
InChIInChI=1S/C8H15N5O7S/c9-4(2-14)7-11-6(20-12-7)1-10-21(18,19)13-5(3-15)8(16)17/h4-5,10,13-15H,1-3,9H2,(H,16,17)
InChIKeyNAWMMRNWNLGDBT-UHFFFAOYSA-N
XLogP-3.57
TPSA200.90 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.30
LogP ≤ 5-3.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid
CID 145150682
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]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
2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 142331397
(2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 167150148
6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid
CID 167150045
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid
CID 145150883
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123498855
(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 146393861
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 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid (CID 167150049) is 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid is NC(CO)c1noc(CNS(=O)(=O)NC(CO)C(=O)O)n1.
What is the InChIKey of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid?
The InChIKey is NAWMMRNWNLGDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O7S/c9-4(2-14)7-11-6(20-12-7)1-10-21(18,19)13-5(3-15)8(16)17/h4-5,10,13-15H,1-3,9H2,(H,16,17).
What are the key properties of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid?
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid has a molecular weight of 325.30 g/mol, XLogP of -3.57, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 167150049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).