4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid

C12H22N2O5 — CID 10880301

IUPAC4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C12H22N2O5/c1-11(2,7-6-10(16)17)13-9(15)5-8-12(3,4)14(18)19/h5-8H2,1-4H3,(H,13,15)(H,16,17)
InChIKeySLDWGNMDCWWIBJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.58
Rot. Bonds8

About 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid

4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid (PubChem CID 10880301) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid
PubChem CID10880301
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C12H22N2O5/c1-11(2,7-6-10(16)17)13-9(15)5-8-12(3,4)14(18)19/h5-8H2,1-4H3,(H,13,15)(H,16,17)
InChIKeySLDWGNMDCWWIBJ-UHFFFAOYSA-N
XLogP1.58
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.58
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

Pentanoic acid, 4-methyl-4-[[4-methyl-4-[[4-methyl-4-[(4-methyl-4-nitro-1-oxopentyl)amino]-1-oxopentyl]amino]-1-oxopentyl]amino]-, 1,1-dimethylethyl ester
CID 11103663
methyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one
CID 157096977
(3S)-4,4-dideuterio-5,5-dimethyl-3-(trideuteriomethyl)pyrrolidin-2-one;trideuteriomethyl (2S)-3,3-dideuterio-4-methyl-4-nitro-2-(trideuteriomethyl)pentanoate
CID 161676820
4-Methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10887554
Tert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate
CID 11099577
4-Methyl-4-[[4-methyl-4-[[4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 11134881
4-Methyl-4-(pentanoylamino)pentanoic acid
CID 62044585
4-[(4-Amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 64007912

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid (CID 10880301) is 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)CCC(C)(C)[N+](=O)[O-].
What is the InChIKey of 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid?
The InChIKey is SLDWGNMDCWWIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-11(2,7-6-10(16)17)13-9(15)5-8-12(3,4)14(18)19/h5-8H2,1-4H3,(H,13,15)(H,16,17).
What are the key properties of 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid?
4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid is sourced from PubChem (CID 10880301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).