4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid

C11H20N2O4S — CID 90717932

IUPAC4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid
SMILESCC(CCC(=O)O)C(=O)N(C)CC(C)(C)SN=O
InChIInChI=1S/C11H20N2O4S/c1-8(5-6-9(14)15)10(16)13(4)7-11(2,3)18-12-17/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyURNLOUPRVXWQGL-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.14
Rot. Bonds8

About 4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid

4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid (PubChem CID 90717932) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid
PubChem CID90717932
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid
SMILESCC(CCC(=O)O)C(=O)N(C)CC(C)(C)SN=O
InChIInChI=1S/C11H20N2O4S/c1-8(5-6-9(14)15)10(16)13(4)7-11(2,3)18-12-17/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyURNLOUPRVXWQGL-UHFFFAOYSA-N
XLogP2.14
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031
5-[benzyl(methyl)amino]-4-methyl-5-oxopentanoic acid
CID 112516106
4-amino-N-(2,2-dimethylpropyl)-N,2-dimethylbutanamide
CID 80543637
12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid
CID 46897668
4-amino-5-[methyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid
CID 64890077
(4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid
CID 132521497
2-[[methyl(2-methylpropyl)carbamoyl]amino]pentanedioic acid
CID 61196782
3-[(6-amino-2-methylheptanoyl)-methylamino]propanoic acid
CID 65291161
N-(2-hydroxy-2-methylpropyl)-N,2-dimethyl-4-phenoxybutanamide
CID 111698199
calcium;hydride;2-methylpentanedioic acid
CID 173414295
(4R)-5-amino-4-methyl-5-oxopentanoic acid
CID 170269048
(4R)-4-(dimethylamino)pentanoic acid
CID 92669584

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid (CID 90717932) is 4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid is CC(CCC(=O)O)C(=O)N(C)CC(C)(C)SN=O.
What is the InChIKey of 4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid?
The InChIKey is URNLOUPRVXWQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-8(5-6-9(14)15)10(16)13(4)7-11(2,3)18-12-17/h8H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid?
4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 90717932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).