methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate

C10H15NO3S — CID 63034284

IUPACmethyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSCc1ccco1
InChIInChI=1S/C10H15NO3S/c1-13-10(12)9(11)4-6-15-7-8-3-2-5-14-8/h2-3,5,9H,4,6-7,11H2,1H3
InChIKeyAUBMDGHIZARDAD-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.40
Rot. Bonds6

About methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate

methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate (PubChem CID 63034284) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate
PubChem CID63034284
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Namemethyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSCc1ccco1
InChIInChI=1S/C10H15NO3S/c1-13-10(12)9(11)4-6-15-7-8-3-2-5-14-8/h2-3,5,9H,4,6-7,11H2,1H3
InChIKeyAUBMDGHIZARDAD-UHFFFAOYSA-N
XLogP1.40
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(furan-2-ylmethylsulfanyl)butan-2-amine
CID 64611326
4-(furan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanamide
CID 63034282
ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate
CID 63033737
methyl N-[2-(furan-2-ylmethylsulfanyl)acetyl]carbamate
CID 67704889
methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate
CID 102856056
(2R)-2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
CID 97184369
methyl (2S)-3-(furan-2-yl)-2-hydroxypropanoate
CID 15638338
N-[2-(furan-2-ylmethylsulfanyl)ethyl]pentan-2-amine
CID 62577157
2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid
CID 106807228
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(methoxymethyl)benzamide
CID 18113780
methyl 2-(aminomethyl)-3-(furan-2-yl)propanoate
CID 43148182
(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one
CID 15287873

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate?
The IUPAC name of methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate (CID 63034284) is methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate?
The canonical SMILES for methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate is COC(=O)C(N)CCSCc1ccco1.
What is the InChIKey of methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate?
The InChIKey is AUBMDGHIZARDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-13-10(12)9(11)4-6-15-7-8-3-2-5-14-8/h2-3,5,9H,4,6-7,11H2,1H3.
What are the key properties of methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate?
methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate has a molecular weight of 229.30 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate is sourced from PubChem (CID 63034284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).