(2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid

C10H19NO5S — CID 163496429

IUPAC(2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid
SMILESCC(=O)C(NC(=O)[C@@H](C)CS(=O)(=O)O)C(C)C
InChIInChI=1S/C10H19NO5S/c1-6(2)9(8(4)12)11-10(13)7(3)5-17(14,15)16/h6-7,9H,5H2,1-4H3,(H,11,13)(H,14,15,16)/t7-,9?/m0/s1
InChIKeyCRCNWGZKZYYAMG-JAVCKPHESA-N
MW265.33 g/mol
LogP0.24
Rot. Bonds6

About (2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid

(2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid (PubChem CID 163496429) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is (2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid
PubChem CID163496429
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name(2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid
SMILESCC(=O)C(NC(=O)[C@@H](C)CS(=O)(=O)O)C(C)C
InChIInChI=1S/C10H19NO5S/c1-6(2)9(8(4)12)11-10(13)7(3)5-17(14,15)16/h6-7,9H,5H2,1-4H3,(H,11,13)(H,14,15,16)/t7-,9?/m0/s1
InChIKeyCRCNWGZKZYYAMG-JAVCKPHESA-N
XLogP0.24
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-2-(methylamino)-N-(2-methyl-4-oxopentan-3-yl)butanamide
CID 154976995
N-(2-methyl-4-oxopentan-3-yl)-2-propan-2-ylsulfonylacetamide
CID 64637702
ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid
CID 176694911
3-methyl-2-methylidene-4-sulfobutanoic acid
CID 57049817
2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
CID 120684429
3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid
CID 87443837
(2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide
CID 87068756
N-[(3S)-2-methyl-4-oxopentan-3-yl]decanamide
CID 158440925
(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 103804185
(2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid
CID 79202638
3,3-dimethyl-N-[(3R)-2-methyl-4-oxopentan-3-yl]butanamide
CID 142180452
(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid
CID 121313368

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid?
The IUPAC name of (2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid (CID 163496429) is (2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid?
The canonical SMILES for (2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid is CC(=O)C(NC(=O)[C@@H](C)CS(=O)(=O)O)C(C)C.
What is the InChIKey of (2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid?
The InChIKey is CRCNWGZKZYYAMG-JAVCKPHESA-N. The full InChI is InChI=1S/C10H19NO5S/c1-6(2)9(8(4)12)11-10(13)7(3)5-17(14,15)16/h6-7,9H,5H2,1-4H3,(H,11,13)(H,14,15,16)/t7-,9?/m0/s1.
What are the key properties of (2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid?
(2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid has a molecular weight of 265.33 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 163496429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).