(2S)-2-amino-4-methyl-4-nitropentanoic acid

C6H12N2O4 — CID 154154915

IUPAC(2S)-2-amino-4-methyl-4-nitropentanoic acid
SMILESCC(C)(C[C@H](N)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O4/c1-6(2,8(11)12)3-4(7)5(9)10/h4H,3,7H2,1-2H3,(H,9,10)/t4-/m0/s1
InChIKeyPZARFAOKTPGCMB-BYPYZUCNSA-N
MW176.17 g/mol
LogP-0.16
Rot. Bonds4

About (2S)-2-amino-4-methyl-4-nitropentanoic acid

(2S)-2-amino-4-methyl-4-nitropentanoic acid (PubChem CID 154154915) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-4-nitropentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-4-nitropentanoic acid
PubChem CID154154915
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name(2S)-2-amino-4-methyl-4-nitropentanoic acid
SMILESCC(C)(C[C@H](N)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O4/c1-6(2,8(11)12)3-4(7)5(9)10/h4H,3,7H2,1-2H3,(H,9,10)/t4-/m0/s1
InChIKeyPZARFAOKTPGCMB-BYPYZUCNSA-N
XLogP-0.16
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.16
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-4-nitropentanoic acid?
The IUPAC name of (2S)-2-amino-4-methyl-4-nitropentanoic acid (CID 154154915) is (2S)-2-amino-4-methyl-4-nitropentanoic acid.
What is the SMILES notation for (2S)-2-amino-4-methyl-4-nitropentanoic acid?
The canonical SMILES for (2S)-2-amino-4-methyl-4-nitropentanoic acid is CC(C)(C[C@H](N)C(=O)O)[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-4-methyl-4-nitropentanoic acid?
The InChIKey is PZARFAOKTPGCMB-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-6(2,8(11)12)3-4(7)5(9)10/h4H,3,7H2,1-2H3,(H,9,10)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-4-nitropentanoic acid?
(2S)-2-amino-4-methyl-4-nitropentanoic acid has a molecular weight of 176.17 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-4-nitropentanoic acid is sourced from PubChem (CID 154154915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).