(2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid

C6H11NO5 — CID 11095181

IUPAC(2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid
SMILESC[C@@H](C[C@H](O)C(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C6H11NO5/c1-4(3-7(11)12)2-5(8)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m0/s1
InChIKeyVWFZXDIANOYSOC-WHFBIAKZSA-N
MW177.16 g/mol
LogP-0.27
Rot. Bonds5

About (2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid

(2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid (PubChem CID 11095181) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is (2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid.

Molecular Properties

Compound Name(2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid
PubChem CID11095181
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Name(2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid
SMILESC[C@@H](C[C@H](O)C(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C6H11NO5/c1-4(3-7(11)12)2-5(8)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m0/s1
InChIKeyVWFZXDIANOYSOC-WHFBIAKZSA-N
XLogP-0.27
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-5-methyl-6-nitrohexanoate
CID 23345463
1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol
CID 88760932
(2R,4R)-2,5-dihydroxy-4-methylpentanoic acid
CID 141248339
Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)
CID 156593906
potassium 5-methyl-3-(nitromethyl)hexanoic acid
CID 87239711
4-chloro-2-hydroxypentanoic acid
CID 20550476
2-hydroxy-3-nitrobutanoic acid
CID 55299089
2-hydroxy-4-methylundecanoic acid
CID 87684052
3-hydroxypropane-1,1,3-tricarboxylic acid
CID 150529276
3-methyl-5-nitropentanoic acid
CID 21425108
(3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide
CID 143172881
2-hydroxy-2-nitroacetic acid
CID 57258933

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid?
The IUPAC name of (2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid (CID 11095181) is (2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid.
What is the SMILES notation for (2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid?
The canonical SMILES for (2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid is C[C@@H](C[C@H](O)C(=O)O)C[N+](=O)[O-].
What is the InChIKey of (2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid?
The InChIKey is VWFZXDIANOYSOC-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H11NO5/c1-4(3-7(11)12)2-5(8)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m0/s1.
What are the key properties of (2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid?
(2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid has a molecular weight of 177.16 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid is sourced from PubChem (CID 11095181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).