2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid

C12H19NO3S — CID 106807228

IUPAC2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid
SMILESCCC(N)(CCCSCc1ccco1)C(=O)O
InChIInChI=1S/C12H19NO3S/c1-2-12(13,11(14)15)6-4-8-17-9-10-5-3-7-16-10/h3,5,7H,2,4,6,8-9,13H2,1H3,(H,14,15)
InChIKeyHPCPWSQBGKJRLB-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.49
Rot. Bonds8

About 2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid

2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid (PubChem CID 106807228) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid
PubChem CID106807228
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid
SMILESCCC(N)(CCCSCc1ccco1)C(=O)O
InChIInChI=1S/C12H19NO3S/c1-2-12(13,11(14)15)6-4-8-17-9-10-5-3-7-16-10/h3,5,7H,2,4,6,8-9,13H2,1H3,(H,14,15)
InChIKeyHPCPWSQBGKJRLB-UHFFFAOYSA-N
XLogP2.49
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.49
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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Related Compounds

methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate
CID 63034284
2-(3-methylsulfonylpropylsulfanylmethyl)furan
CID 71930272
2-(furan-2-ylmethyl)-2-methylbutanoic acid
CID 62998305
1-ethyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 8769278
3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid
CID 63100318
tert-butyl-[3-(furan-2-ylmethylsulfanyl)propoxy]-diphenylsilane
CID 24988907
N-(5-amino-2-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)butanamide
CID 28979241
N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide
CID 28979227
2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid
CID 88542367
2-(3-phenoxypropylsulfanylmethyl)furan
CID 78846523
2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
CID 106807473
(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106442450

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid?
The IUPAC name of 2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid (CID 106807228) is 2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid.
What is the SMILES notation for 2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid?
The canonical SMILES for 2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid is CCC(N)(CCCSCc1ccco1)C(=O)O.
What is the InChIKey of 2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid?
The InChIKey is HPCPWSQBGKJRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-12(13,11(14)15)6-4-8-17-9-10-5-3-7-16-10/h3,5,7H,2,4,6,8-9,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid?
2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid has a molecular weight of 257.35 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid is sourced from PubChem (CID 106807228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).