(2S)-2-(dodecanoylamino)-4-sulfobutanoic acid

C16H31NO6S — CID 99120920

IUPAC(2S)-2-(dodecanoylamino)-4-sulfobutanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C16H31NO6S/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13-24(21,22)23/h14H,2-13H2,1H3,(H,17,18)(H,19,20)(H,21,22,23)/t14-/m0/s1
InChIKeyVZYYPWSLDFKUIM-AWEZNQCLSA-N
MW365.49 g/mol
LogP2.75
Rot. Bonds15

About (2S)-2-(dodecanoylamino)-4-sulfobutanoic acid

(2S)-2-(dodecanoylamino)-4-sulfobutanoic acid (PubChem CID 99120920) has the molecular formula C16H31NO6S and a molecular weight of 365.49 g/mol. Its IUPAC name is (2S)-2-(dodecanoylamino)-4-sulfobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(dodecanoylamino)-4-sulfobutanoic acid
PubChem CID99120920
Molecular FormulaC16H31NO6S
Molecular Weight365.49 g/mol
Exact Mass365.19
IUPAC Name(2S)-2-(dodecanoylamino)-4-sulfobutanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C16H31NO6S/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13-24(21,22)23/h14H,2-13H2,1H3,(H,17,18)(H,19,20)(H,21,22,23)/t14-/m0/s1
InChIKeyVZYYPWSLDFKUIM-AWEZNQCLSA-N
XLogP2.75
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 52.75
H-Bond Donors ≤ 53
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

(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dodecanoylamino)-4-sulfobutanoic acid?
The IUPAC name of (2S)-2-(dodecanoylamino)-4-sulfobutanoic acid (CID 99120920) is (2S)-2-(dodecanoylamino)-4-sulfobutanoic acid.
What is the SMILES notation for (2S)-2-(dodecanoylamino)-4-sulfobutanoic acid?
The canonical SMILES for (2S)-2-(dodecanoylamino)-4-sulfobutanoic acid is CCCCCCCCCCCC(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(dodecanoylamino)-4-sulfobutanoic acid?
The InChIKey is VZYYPWSLDFKUIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H31NO6S/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13-24(21,22)23/h14H,2-13H2,1H3,(H,17,18)(H,19,20)(H,21,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-(dodecanoylamino)-4-sulfobutanoic acid?
(2S)-2-(dodecanoylamino)-4-sulfobutanoic acid has a molecular weight of 365.49 g/mol, XLogP of 2.75, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dodecanoylamino)-4-sulfobutanoic acid is sourced from PubChem (CID 99120920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).