(2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid

C23H47NO4S — CID 88596572

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C18H36O2.C5H11NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9-3-2-4(6)5(7)8/h2-17H2,1H3,(H,19,20);4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1
InChIKeyUMOSWOWJNGJGLP-VWMHFEHESA-N
MW433.70 g/mol
LogP6.48
Rot. Bonds20

About (2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid

(2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid (PubChem CID 88596572) has the molecular formula C23H47NO4S and a molecular weight of 433.70 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid
PubChem CID88596572
Molecular FormulaC23H47NO4S
Molecular Weight433.70 g/mol
Exact Mass433.32
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C18H36O2.C5H11NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9-3-2-4(6)5(7)8/h2-17H2,1H3,(H,19,20);4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1
InChIKeyUMOSWOWJNGJGLP-VWMHFEHESA-N
XLogP6.48
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.70
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methylsulfanylbutanoic acid;5-aminopentanoic acid
CID 174693181
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium
CID 87299364
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
CID 173007920
CID 173007920
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid (CID 88596572) is (2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CSCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid?
The InChIKey is UMOSWOWJNGJGLP-VWMHFEHESA-N. The full InChI is InChI=1S/C18H36O2.C5H11NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9-3-2-4(6)5(7)8/h2-17H2,1H3,(H,19,20);4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid?
(2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid has a molecular weight of 433.70 g/mol, XLogP of 6.48, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid is sourced from PubChem (CID 88596572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).