3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid

C10H21NO5S — CID 58931864

IUPAC3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid
SMILESCOC(=O)[C@H](CC(C)C)NCCCS(=O)(=O)O
InChIInChI=1S/C10H21NO5S/c1-8(2)7-9(10(12)16-3)11-5-4-6-17(13,14)15/h8-9,11H,4-7H2,1-3H3,(H,13,14,15)/t9-/m0/s1
InChIKeyPUHKAGIGXSHACS-VIFPVBQESA-N
MW267.35 g/mol
LogP0.44
Rot. Bonds8

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

3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 58931864) has the molecular formula C10H21NO5S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid
PubChem CID58931864
Molecular FormulaC10H21NO5S
Molecular Weight267.35 g/mol
Exact Mass267.11
IUPAC Name3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid
SMILESCOC(=O)[C@H](CC(C)C)NCCCS(=O)(=O)O
InChIInChI=1S/C10H21NO5S/c1-8(2)7-9(10(12)16-3)11-5-4-6-17(13,14)15/h8-9,11H,4-7H2,1-3H3,(H,13,14,15)/t9-/m0/s1
InChIKeyPUHKAGIGXSHACS-VIFPVBQESA-N
XLogP0.44
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-2-[[4-(methylamino)-4-oxobutyl]amino]pentanoate
CID 63892059
3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid
CID 59771621
methyl 2-(3-ethylsulfonylpropylamino)propanoate
CID 65092726
methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate
CID 103033254
3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-3-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propane-1-sulfonic acid;(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid
CID 160825315
methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate
CID 60694605
(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid
CID 58931838
methyl 2-(2-methoxyethylsulfonylamino)-4-methylpentanoate
CID 55014263
methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanoate
CID 53315637
3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
CID 88549743
3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
CID 88549181
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 139051832

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid (CID 58931864) is 3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid is COC(=O)[C@H](CC(C)C)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is PUHKAGIGXSHACS-VIFPVBQESA-N. The full InChI is InChI=1S/C10H21NO5S/c1-8(2)7-9(10(12)16-3)11-5-4-6-17(13,14)15/h8-9,11H,4-7H2,1-3H3,(H,13,14,15)/t9-/m0/s1.
What are the key properties of 3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid?
3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 267.35 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 58931864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).