3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid

C9H20N2O3S — CID 143275309

IUPAC3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid
SMILESCC(C)CC(NCCCS(=O)O)C(N)=O
InChIInChI=1S/C9H20N2O3S/c1-7(2)6-8(9(10)12)11-4-3-5-15(13)14/h7-8,11H,3-6H2,1-2H3,(H2,10,12)(H,13,14)
InChIKeyNOUCVARWSYQEFF-UHFFFAOYSA-N
MW236.34 g/mol
LogP0.09
Rot. Bonds8

About 3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid

3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid (PubChem CID 143275309) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid
PubChem CID143275309
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Name3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid
SMILESCC(C)CC(NCCCS(=O)O)C(N)=O
InChIInChI=1S/C9H20N2O3S/c1-7(2)6-8(9(10)12)11-4-3-5-15(13)14/h7-8,11H,3-6H2,1-2H3,(H2,10,12)(H,13,14)
InChIKeyNOUCVARWSYQEFF-UHFFFAOYSA-N
XLogP0.09
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-methyl-2-(methylamino)pentanamide
CID 89050865
2-(hydroxyamino)-4-methylpentanamide
CID 14584858
N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl iodide
CID 90231263
4-(2,6-dimethylheptan-4-ylamino)butanamide
CID 60863746
2-(butylamino)butanamide
CID 62901736
2-(5-hydroxypentylamino)-4-methylpentanoic acid
CID 62228109
(2S)-2-(docosylamino)-4-methylpentanoic acid
CID 102091088
3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid
CID 143275245
(2S)-2-(dimethylphosphorylamino)-4-methylpentanamide
CID 59929035
(3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one
CID 137398984
3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid
CID 58931864
methyl 4-methyl-2-[[4-(methylamino)-4-oxobutyl]amino]pentanoate
CID 63892059

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid?
The IUPAC name of 3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid (CID 143275309) is 3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid.
What is the SMILES notation for 3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid?
The canonical SMILES for 3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid is CC(C)CC(NCCCS(=O)O)C(N)=O.
What is the InChIKey of 3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid?
The InChIKey is NOUCVARWSYQEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S/c1-7(2)6-8(9(10)12)11-4-3-5-15(13)14/h7-8,11H,3-6H2,1-2H3,(H2,10,12)(H,13,14).
What are the key properties of 3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid?
3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid has a molecular weight of 236.34 g/mol, XLogP of 0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid is sourced from PubChem (CID 143275309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).