2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid

C21H43NO5S — CID 150807061

IUPAC2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid
SMILESCCCCCCCCCCCCC(C)(C)N(C)C(C)(CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C21H43NO5S/c1-6-7-8-9-10-11-12-13-14-15-16-20(2,3)22(5)21(4,19(23)24)17-18-28(25,26)27/h6-18H2,1-5H3,(H,23,24)(H,25,26,27)
InChIKeyKHCAEPDHAUDFHR-UHFFFAOYSA-N
MW421.64 g/mol
LogP5.13
Rot. Bonds17

About 2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid

2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid (PubChem CID 150807061) has the molecular formula C21H43NO5S and a molecular weight of 421.64 g/mol. Its IUPAC name is 2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid
PubChem CID150807061
Molecular FormulaC21H43NO5S
Molecular Weight421.64 g/mol
Exact Mass421.29
IUPAC Name2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid
SMILESCCCCCCCCCCCCC(C)(C)N(C)C(C)(CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C21H43NO5S/c1-6-7-8-9-10-11-12-13-14-15-16-20(2,3)22(5)21(4,19(23)24)17-18-28(25,26)27/h6-18H2,1-5H3,(H,23,24)(H,25,26,27)
InChIKeyKHCAEPDHAUDFHR-UHFFFAOYSA-N
XLogP5.13
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.64
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(dimethylamino)-2-methyltetradecanoic acid
CID 11565995
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,2-difluoroheptanoic acid
CID 14928309
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2,2-dihydroxyoctadecanoic acid;sulfuric acid
CID 175211687
decane-1-sulfonic acid
CID 157391186
2,2-difluorohexadecanoic acid;molecular hydrogen
CID 91802263
N-methyl-N-(2-methylhexan-2-yl)nonanamide
CID 91092299
2-[acetyl(ethyl)amino]-2-methylnonanoic acid
CID 63701700

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid?
The IUPAC name of 2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid (CID 150807061) is 2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid?
The canonical SMILES for 2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid is CCCCCCCCCCCCC(C)(C)N(C)C(C)(CCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid?
The InChIKey is KHCAEPDHAUDFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO5S/c1-6-7-8-9-10-11-12-13-14-15-16-20(2,3)22(5)21(4,19(23)24)17-18-28(25,26)27/h6-18H2,1-5H3,(H,23,24)(H,25,26,27).
What are the key properties of 2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid?
2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid has a molecular weight of 421.64 g/mol, XLogP of 5.13, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid is sourced from PubChem (CID 150807061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).