(2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid

C8H15NO4S — CID 54099162

IUPAC(2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid
SMILESCCSCC[C@H](NC(=O)OC)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-3-14-5-4-6(7(10)11)9-8(12)13-2/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1
InChIKeyMZIFPYQWIWUFLN-LURJTMIESA-N
MW221.28 g/mol
LogP0.94
Rot. Bonds6

About (2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid

(2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid (PubChem CID 54099162) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is (2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid
PubChem CID54099162
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name(2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid
SMILESCCSCC[C@H](NC(=O)OC)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-3-14-5-4-6(7(10)11)9-8(12)13-2/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1
InChIKeyMZIFPYQWIWUFLN-LURJTMIESA-N
XLogP0.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.94
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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid (CID 54099162) is (2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid is CCSCC[C@H](NC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid?
The InChIKey is MZIFPYQWIWUFLN-LURJTMIESA-N. The full InChI is InChI=1S/C8H15NO4S/c1-3-14-5-4-6(7(10)11)9-8(12)13-2/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1.
What are the key properties of (2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid?
(2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid has a molecular weight of 221.28 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid is sourced from PubChem (CID 54099162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).