(2S)-2,4,4-trimethyl-5-nitrosopentanoic acid

C8H15NO3 — CID 174891106

IUPAC(2S)-2,4,4-trimethyl-5-nitrosopentanoic acid
SMILESC[C@@H](CC(C)(C)CN=O)C(=O)O
InChIInChI=1S/C8H15NO3/c1-6(7(10)11)4-8(2,3)5-9-12/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKeyKNHOBSMPCOCVFM-LURJTMIESA-N
MW173.21 g/mol
LogP1.89
Rot. Bonds5

About (2S)-2,4,4-trimethyl-5-nitrosopentanoic acid

(2S)-2,4,4-trimethyl-5-nitrosopentanoic acid (PubChem CID 174891106) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (2S)-2,4,4-trimethyl-5-nitrosopentanoic acid.

Molecular Properties

Compound Name(2S)-2,4,4-trimethyl-5-nitrosopentanoic acid
PubChem CID174891106
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(2S)-2,4,4-trimethyl-5-nitrosopentanoic acid
SMILESC[C@@H](CC(C)(C)CN=O)C(=O)O
InChIInChI=1S/C8H15NO3/c1-6(7(10)11)4-8(2,3)5-9-12/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKeyKNHOBSMPCOCVFM-LURJTMIESA-N
XLogP1.89
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-hydroxy-2,4-dimethylpentanoic acid
CID 168758888
4-amino-2,4-dimethylpentanoic acid
CID 20501045
(2R)-4,4-difluoro-2-methylpentanoic acid
CID 156789470
6-tert-butyl-2,4,4,8,8-pentamethylnonanoic acid
CID 154979376
butane-1,1,1,3-tetracarboxylic acid
CID 91030692
(4R)-4-hydroxy-2,4,6-trimethylheptanoic acid
CID 122394912
2-amino-2,4-dimethylpentanedioic acid
CID 87224787
CID 164588904
CID 164588904
4-(hydroxymethyl)-2,4-dimethylhexanoic acid
CID 20734605
4-chloro-4,4-difluoro-2-methylbutanoic acid
CID 174293219
1-methylpentane-1,3,3-tricarboxylic acid
CID 23423170
3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid
CID 87649830

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4,4-trimethyl-5-nitrosopentanoic acid?
The IUPAC name of (2S)-2,4,4-trimethyl-5-nitrosopentanoic acid (CID 174891106) is (2S)-2,4,4-trimethyl-5-nitrosopentanoic acid.
What is the SMILES notation for (2S)-2,4,4-trimethyl-5-nitrosopentanoic acid?
The canonical SMILES for (2S)-2,4,4-trimethyl-5-nitrosopentanoic acid is C[C@@H](CC(C)(C)CN=O)C(=O)O.
What is the InChIKey of (2S)-2,4,4-trimethyl-5-nitrosopentanoic acid?
The InChIKey is KNHOBSMPCOCVFM-LURJTMIESA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(7(10)11)4-8(2,3)5-9-12/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1.
What are the key properties of (2S)-2,4,4-trimethyl-5-nitrosopentanoic acid?
(2S)-2,4,4-trimethyl-5-nitrosopentanoic acid has a molecular weight of 173.21 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4,4-trimethyl-5-nitrosopentanoic acid is sourced from PubChem (CID 174891106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).