2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid

C11H13N5O4S — CID 54174212

IUPAC2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid
SMILESCC(NOS(=O)c1ccc(-c2nnn(C)n2)cc1)C(=O)O
InChIInChI=1S/C11H13N5O4S/c1-7(11(17)18)14-20-21(19)9-5-3-8(4-6-9)10-12-15-16(2)13-10/h3-7,14H,1-2H3,(H,17,18)
InChIKeyJTITXHRFPBLVBT-UHFFFAOYSA-N
MW311.32 g/mol
LogP-0.11
Rot. Bonds6

About 2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid

2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid (PubChem CID 54174212) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid
PubChem CID54174212
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC Name2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid
SMILESCC(NOS(=O)c1ccc(-c2nnn(C)n2)cc1)C(=O)O
InChIInChI=1S/C11H13N5O4S/c1-7(11(17)18)14-20-21(19)9-5-3-8(4-6-9)10-12-15-16(2)13-10/h3-7,14H,1-2H3,(H,17,18)
InChIKeyJTITXHRFPBLVBT-UHFFFAOYSA-N
XLogP-0.11
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[4-(2-methyltetrazol-5-yl)phenyl]propan-1-one
CID 84794333
2-[4-(2-methyltetrazol-5-yl)phenoxy]acetic acid
CID 28643089
(2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid
CID 91639558
1-[4-(2-methyltetrazol-5-yl)phenyl]propan-2-one
CID 84784697
N-(1-hydroxy-3-methylpentan-2-yl)-2-[4-(2-methyltetrazol-5-yl)phenoxy]acetamide
CID 123132730
N-(2-hydroxypropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide
CID 75605546
N'-(1-hydroxy-2-methylpropan-2-yl)-N-[4-(2-methyltetrazol-5-yl)phenyl]oxamide
CID 51053045
4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one
CID 22087183
4-(2-methyltetrazol-5-yl)benzenesulfonyl chloride
CID 84806034
4-(2-methyltetrazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide
CID 29116117
N-[2-(4-methoxyphenyl)ethyl]-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide
CID 51048872
3-[5-(4-methoxyphenyl)tetrazol-2-yl]propanoic acid
CID 860833

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid?
The IUPAC name of 2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid (CID 54174212) is 2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid.
What is the SMILES notation for 2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid?
The canonical SMILES for 2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid is CC(NOS(=O)c1ccc(-c2nnn(C)n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid?
The InChIKey is JTITXHRFPBLVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-7(11(17)18)14-20-21(19)9-5-3-8(4-6-9)10-12-15-16(2)13-10/h3-7,14H,1-2H3,(H,17,18).
What are the key properties of 2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid?
2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid has a molecular weight of 311.32 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methyltetrazol-5-yl)phenyl]sulfinyloxyamino]propanoic acid is sourced from PubChem (CID 54174212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).