4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid

C10H20N2O5 — CID 88612562

IUPAC4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(C)(C)CO[N+](=O)[O-]
InChIInChI=1S/C10H20N2O5/c1-9(2,6-5-8(13)14)11-10(3,4)7-17-12(15)16/h11H,5-7H2,1-4H3,(H,13,14)
InChIKeyUIFMJUSBUMSVSA-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.21
Rot. Bonds8

About 4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid

4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid (PubChem CID 88612562) has the molecular formula C10H20N2O5 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid
PubChem CID88612562
Molecular FormulaC10H20N2O5
Molecular Weight248.28 g/mol
Exact Mass248.14
IUPAC Name4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(C)(C)CO[N+](=O)[O-]
InChIInChI=1S/C10H20N2O5/c1-9(2,6-5-8(13)14)11-10(3,4)7-17-12(15)16/h11H,5-7H2,1-4H3,(H,13,14)
InChIKeyUIFMJUSBUMSVSA-UHFFFAOYSA-N
XLogP1.21
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid
CID 10880301
[2-(4-aminobutanoylamino)-2-methylpropyl] nitrate
CID 88517039
4-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid
CID 129177449
4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid
CID 86197232
[2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate
CID 67826809
4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 81131671
ethane;9-nitrooxynonanoic acid
CID 173056484
4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 62043301
ethane;8-nitrooxyoctanoic acid
CID 173056410
4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid
CID 62043080
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid
CID 83269896

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid (CID 88612562) is 4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid is CC(C)(CCC(=O)O)NC(C)(C)CO[N+](=O)[O-].
What is the InChIKey of 4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid?
The InChIKey is UIFMJUSBUMSVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5/c1-9(2,6-5-8(13)14)11-10(3,4)7-17-12(15)16/h11H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid?
4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid is sourced from PubChem (CID 88612562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).