(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid

C14H27NO3S — CID 54099715

IUPAC(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid
SMILESCCCCCCCCCC(=O)N[C@@H](CCS)C(=O)O
InChIInChI=1S/C14H27NO3S/c1-2-3-4-5-6-7-8-9-13(16)15-12(10-11-19)14(17)18/h12,19H,2-11H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyMZRXBZAWYSUANI-LBPRGKRZSA-N
MW289.44 g/mol
LogP3.02
Rot. Bonds12

About (2S)-2-(decanoylamino)-4-sulfanylbutanoic acid

(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid (PubChem CID 54099715) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is (2S)-2-(decanoylamino)-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid
PubChem CID54099715
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid
SMILESCCCCCCCCCC(=O)N[C@@H](CCS)C(=O)O
InChIInChI=1S/C14H27NO3S/c1-2-3-4-5-6-7-8-9-13(16)15-12(10-11-19)14(17)18/h12,19H,2-11H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyMZRXBZAWYSUANI-LBPRGKRZSA-N
XLogP3.02
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 88510287
2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
CID 155102669
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
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
2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
CID 89495807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(decanoylamino)-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-(decanoylamino)-4-sulfanylbutanoic acid (CID 54099715) is (2S)-2-(decanoylamino)-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(decanoylamino)-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(decanoylamino)-4-sulfanylbutanoic acid is CCCCCCCCCC(=O)N[C@@H](CCS)C(=O)O.
What is the InChIKey of (2S)-2-(decanoylamino)-4-sulfanylbutanoic acid?
The InChIKey is MZRXBZAWYSUANI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-2-3-4-5-6-7-8-9-13(16)15-12(10-11-19)14(17)18/h12,19H,2-11H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(decanoylamino)-4-sulfanylbutanoic acid?
(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid has a molecular weight of 289.44 g/mol, XLogP of 3.02, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(decanoylamino)-4-sulfanylbutanoic acid is sourced from PubChem (CID 54099715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).