(2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid

C11H21NO6S — CID 87611333

IUPAC(2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid
SMILESCCCCCS(=O)(=O)N(C)[C@@](C)(CC(=O)O)C(=O)O
InChIInChI=1S/C11H21NO6S/c1-4-5-6-7-19(17,18)12(3)11(2,10(15)16)8-9(13)14/h4-8H2,1-3H3,(H,13,14)(H,15,16)/t11-/m0/s1
InChIKeyPCSMLTQLQBEGNZ-NSHDSACASA-N
MW295.36 g/mol
LogP0.76
Rot. Bonds9

About (2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid

(2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid (PubChem CID 87611333) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid
PubChem CID87611333
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name(2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid
SMILESCCCCCS(=O)(=O)N(C)[C@@](C)(CC(=O)O)C(=O)O
InChIInChI=1S/C11H21NO6S/c1-4-5-6-7-19(17,18)12(3)11(2,10(15)16)8-9(13)14/h4-8H2,1-3H3,(H,13,14)(H,15,16)/t11-/m0/s1
InChIKeyPCSMLTQLQBEGNZ-NSHDSACASA-N
XLogP0.76
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-2-methyltetradecanoic acid
CID 11565995
4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid
CID 19907538
N-methyl-N-(1,1,2,2-tetrafluoro-3-oxobutyl)octane-1-sulfonamide
CID 57317252
N,N-dimethylheptane-1-sulfonamide
CID 118391256
2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid
CID 150807061
N-butylsulfonyl-N-methylhexane-1-sulfonamide
CID 167138373
N-ethyl-N-methylheptane-1-sulfonamide
CID 131966885
2,2-dioctylbutanedioic acid;sulfuric acid
CID 88714241
2,2-bis(tridecylsulfanyl)butanedioic acid
CID 174678683
N,N-diaminopentane-1-sulfonamide
CID 88729680
N,N-dioctyldodecane-1-sulfonamide
CID 15510197
3,3-dimethyloctanoic acid
CID 20501381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid (CID 87611333) is (2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid is CCCCCS(=O)(=O)N(C)[C@@](C)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid?
The InChIKey is PCSMLTQLQBEGNZ-NSHDSACASA-N. The full InChI is InChI=1S/C11H21NO6S/c1-4-5-6-7-19(17,18)12(3)11(2,10(15)16)8-9(13)14/h4-8H2,1-3H3,(H,13,14)(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid?
(2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid has a molecular weight of 295.36 g/mol, XLogP of 0.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid is sourced from PubChem (CID 87611333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).