(2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane

C6H12NO4S- — CID 174657051

IUPAC(2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane
SMILESCC(C)C[C@@H](NS(=O)[O-])C(=O)O
InChIInChI=1S/C6H13NO4S/c1-4(2)3-5(6(8)9)7-12(10)11/h4-5,7H,3H2,1-2H3,(H,8,9)(H,10,11)/p-1/t5-/m1/s1
InChIKeyMXIHMITZVOROKH-RXMQYKEDSA-M
MW194.23 g/mol
LogP-0.13
Rot. Bonds5

About (2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane

(2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane (PubChem CID 174657051) has the molecular formula C6H12NO4S- and a molecular weight of 194.23 g/mol. Its IUPAC name is (2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane.

Molecular Properties

Compound Name(2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane
PubChem CID174657051
Molecular FormulaC6H12NO4S-
Molecular Weight194.23 g/mol
Exact Mass194.05
IUPAC Name(2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane
SMILESCC(C)C[C@@H](NS(=O)[O-])C(=O)O
InChIInChI=1S/C6H13NO4S/c1-4(2)3-5(6(8)9)7-12(10)11/h4-5,7H,3H2,1-2H3,(H,8,9)(H,10,11)/p-1/t5-/m1/s1
InChIKeyMXIHMITZVOROKH-RXMQYKEDSA-M
XLogP-0.13
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-methyl-2-(propan-2-ylsulfamoylamino)pentanoic acid
CID 104977908
(2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid
CID 104977832
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid
CID 142463410
(2S)-2-(deuteriooxyamino)-4-methylpentanoic acid
CID 175756244
(2S)-2-(carboxymethylamino)-4-methylpentanoic acid
CID 15691184
4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoic acid
CID 79202207
(2S)-4-methyl-2-(propylsulfonylamino)pentanoic acid
CID 42256033
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
(2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride
CID 156767748
(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid
CID 122037109

Frequently Asked Questions

What is the IUPAC name of (2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane?
The IUPAC name of (2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane (CID 174657051) is (2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane.
What is the SMILES notation for (2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane?
The canonical SMILES for (2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane is CC(C)C[C@@H](NS(=O)[O-])C(=O)O.
What is the InChIKey of (2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane?
The InChIKey is MXIHMITZVOROKH-RXMQYKEDSA-M. The full InChI is InChI=1S/C6H13NO4S/c1-4(2)3-5(6(8)9)7-12(10)11/h4-5,7H,3H2,1-2H3,(H,8,9)(H,10,11)/p-1/t5-/m1/s1.
What are the key properties of (2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane?
(2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane has a molecular weight of 194.23 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pentane is sourced from PubChem (CID 174657051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).