2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid

C12H23NO2S — CID 116504388

IUPAC2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC1CCCCC1)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-2-16-9-8-11(12(14)15)13-10-6-4-3-5-7-10/h10-11,13H,2-9H2,1H3,(H,14,15)
InChIKeyLGVRAHYWTNKKDL-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.51
Rot. Bonds7

About 2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid

2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid (PubChem CID 116504388) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid
PubChem CID116504388
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC1CCCCC1)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-2-16-9-8-11(12(14)15)13-10-6-4-3-5-7-10/h10-11,13H,2-9H2,1H3,(H,14,15)
InChIKeyLGVRAHYWTNKKDL-UHFFFAOYSA-N
XLogP2.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexylamino)heptanoic acid
CID 60998800
2-(cyclopentylamino)butanoic acid
CID 60998249
ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate
CID 63035698
2-(cyclopropylamino)-4-methylsulfanylbutanoic acid
CID 60812175
2-(cyclohexylamino)-4-ethylsulfanylbutan-1-ol
CID 116504832
2-(cyclohexylamino)-5-methoxypentanoic acid
CID 82932734
(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
CID 150236814
(2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride
CID 173356082
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
6-amino-2-(cyclopentylamino)hexanoic acid
CID 19080804
2-(cyclopropylamino)heptanoic acid
CID 43754511
2-(cyclopentylamino)pent-4-enoic acid
CID 82933340

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid (CID 116504388) is 2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid is CCSCCC(NC1CCCCC1)C(=O)O.
What is the InChIKey of 2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid?
The InChIKey is LGVRAHYWTNKKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-2-16-9-8-11(12(14)15)13-10-6-4-3-5-7-10/h10-11,13H,2-9H2,1H3,(H,14,15).
What are the key properties of 2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid?
2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid has a molecular weight of 245.39 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 116504388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).