(2S)-3-diazo-4-methyl-2-nitrosopentanoic acid

C6H9N3O3 — CID 151624321

IUPAC(2S)-3-diazo-4-methyl-2-nitrosopentanoic acid
SMILESCC(C)C(=[N+]=[N-])[C@H](N=O)C(=O)O
InChIInChI=1S/C6H9N3O3/c1-3(2)4(8-7)5(9-12)6(10)11/h3,5H,1-2H3,(H,10,11)/t5-/m0/s1
InChIKeyQPDXNXDSFLMJGJ-YFKPBYRVSA-N
MW171.16 g/mol
LogP0.53
Rot. Bonds4

About (2S)-3-diazo-4-methyl-2-nitrosopentanoic acid

(2S)-3-diazo-4-methyl-2-nitrosopentanoic acid (PubChem CID 151624321) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is (2S)-3-diazo-4-methyl-2-nitrosopentanoic acid.

Molecular Properties

Compound Name(2S)-3-diazo-4-methyl-2-nitrosopentanoic acid
PubChem CID151624321
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name(2S)-3-diazo-4-methyl-2-nitrosopentanoic acid
SMILESCC(C)C(=[N+]=[N-])[C@H](N=O)C(=O)O
InChIInChI=1S/C6H9N3O3/c1-3(2)4(8-7)5(9-12)6(10)11/h3,5H,1-2H3,(H,10,11)/t5-/m0/s1
InChIKeyQPDXNXDSFLMJGJ-YFKPBYRVSA-N
XLogP0.53
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid
CID 141131421
2-methylpropanoic acid
CID 173073412
(2R)-3-azido-2-methylpropanoic acid
CID 13116883
2-azidopropanoic acid
CID 14720889
cerium;tris(2-methylpropanoic acid)
CID 153360547
alumane;2-methylpropanoic acid
CID 173068323
azane;2-methylpropanoic acid;hydrate
CID 161320294
2-methylpropanoic acid;ruthenium
CID 88674751
methanol;2-methylpropanoic acid
CID 159214919
CID 161404788
CID 161404788
lithium;hydride;bis(2-methylpropanoic acid)
CID 175577602
(2R)-2-(2-diazohydrazinyl)propanoic acid
CID 23623073

Frequently Asked Questions

What is the IUPAC name of (2S)-3-diazo-4-methyl-2-nitrosopentanoic acid?
The IUPAC name of (2S)-3-diazo-4-methyl-2-nitrosopentanoic acid (CID 151624321) is (2S)-3-diazo-4-methyl-2-nitrosopentanoic acid.
What is the SMILES notation for (2S)-3-diazo-4-methyl-2-nitrosopentanoic acid?
The canonical SMILES for (2S)-3-diazo-4-methyl-2-nitrosopentanoic acid is CC(C)C(=[N+]=[N-])[C@H](N=O)C(=O)O.
What is the InChIKey of (2S)-3-diazo-4-methyl-2-nitrosopentanoic acid?
The InChIKey is QPDXNXDSFLMJGJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-3(2)4(8-7)5(9-12)6(10)11/h3,5H,1-2H3,(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-3-diazo-4-methyl-2-nitrosopentanoic acid?
(2S)-3-diazo-4-methyl-2-nitrosopentanoic acid has a molecular weight of 171.16 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-diazo-4-methyl-2-nitrosopentanoic acid is sourced from PubChem (CID 151624321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).