2-amino-4-methyl-4-nitropentanoic acid

C6H12N2O4 — CID 11469376

IUPAC2-amino-4-methyl-4-nitropentanoic acid
SMILESCC(C)(CC(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)
InChIKeyPZARFAOKTPGCMB-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.16
Rot. Bonds4

About 2-amino-4-methyl-4-nitropentanoic acid

2-amino-4-methyl-4-nitropentanoic acid (PubChem CID 11469376) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-amino-4-methyl-4-nitropentanoic acid.

Molecular Properties

Compound Name2-amino-4-methyl-4-nitropentanoic acid
PubChem CID11469376
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name2-amino-4-methyl-4-nitropentanoic acid
SMILESCC(C)(CC(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)
InChIKeyPZARFAOKTPGCMB-UHFFFAOYSA-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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Related Compounds

(2S)-2-amino-4-methyl-4-nitropentanoic acid
CID 154154915
2-acetyl-4-methyl-4-nitropentanoic acid
CID 130366277
4-methyl-4-nitropentan-2-ol
CID 12028005
(2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid
CID 102254090
2-amino-4,4-dimethylpentanoic acid;chloromethane
CID 175588190
(2S)-2,4-diamino-4-methylpentanoic acid
CID 54315966
2-nitropropane-1,1,2-triol
CID 174858439
(2S)-2-amino-3-hydroxypropanoic acid;nitric acid
CID 172852587
2-amino-4,4-difluoropentanoic acid;hydrochloride
CID 87665395
(2S)-2-amino-5,5,5-trideuterio-4,4-dimethylpentanoic acid
CID 162641870
potassium;2-amino-3-hydroxypropanoic acid;2-methylpropan-2-olate
CID 174969081
2-amino-3-hydroxypropanoic acid;azane;nitric acid
CID 173259395

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-4-nitropentanoic acid?
The IUPAC name of 2-amino-4-methyl-4-nitropentanoic acid (CID 11469376) is 2-amino-4-methyl-4-nitropentanoic acid.
What is the SMILES notation for 2-amino-4-methyl-4-nitropentanoic acid?
The canonical SMILES for 2-amino-4-methyl-4-nitropentanoic acid is CC(C)(CC(N)C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-amino-4-methyl-4-nitropentanoic acid?
The InChIKey is PZARFAOKTPGCMB-UHFFFAOYSA-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).
What are the key properties of 2-amino-4-methyl-4-nitropentanoic acid?
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 2-amino-4-methyl-4-nitropentanoic acid is sourced from PubChem (CID 11469376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).