(3S)-3-methyl-4-nitrobutanoic acid

C5H9NO4 — CID 144974473

IUPAC(3S)-3-methyl-4-nitrobutanoic acid
SMILESC[C@@H](CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C5H9NO4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyDHVFULKDKSSYGR-BYPYZUCNSA-N
MW147.13 g/mol
LogP0.37
Rot. Bonds4

About (3S)-3-methyl-4-nitrobutanoic acid

(3S)-3-methyl-4-nitrobutanoic acid (PubChem CID 144974473) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is (3S)-3-methyl-4-nitrobutanoic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-nitrobutanoic acid
PubChem CID144974473
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name(3S)-3-methyl-4-nitrobutanoic acid
SMILESC[C@@H](CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C5H9NO4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyDHVFULKDKSSYGR-BYPYZUCNSA-N
XLogP0.37
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-nitrobutanoic acid?
The IUPAC name of (3S)-3-methyl-4-nitrobutanoic acid (CID 144974473) is (3S)-3-methyl-4-nitrobutanoic acid.
What is the SMILES notation for (3S)-3-methyl-4-nitrobutanoic acid?
The canonical SMILES for (3S)-3-methyl-4-nitrobutanoic acid is C[C@@H](CC(=O)O)C[N+](=O)[O-].
What is the InChIKey of (3S)-3-methyl-4-nitrobutanoic acid?
The InChIKey is DHVFULKDKSSYGR-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9NO4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1.
What are the key properties of (3S)-3-methyl-4-nitrobutanoic acid?
(3S)-3-methyl-4-nitrobutanoic acid has a molecular weight of 147.13 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-nitrobutanoic acid is sourced from PubChem (CID 144974473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).