ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate

C14H21NO3S — CID 63033737

IUPACethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate
SMILESCCOC(=O)C(CCSCc1ccco1)NC1CC1
InChIInChI=1S/C14H21NO3S/c1-2-17-14(16)13(15-11-5-6-11)7-9-19-10-12-4-3-8-18-12/h3-4,8,11,13,15H,2,5-7,9-10H2,1H3
InChIKeyGSBSEMPEEKMDST-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.59
Rot. Bonds9

About ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate

ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate (PubChem CID 63033737) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate
PubChem CID63033737
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Nameethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate
SMILESCCOC(=O)C(CCSCc1ccco1)NC1CC1
InChIInChI=1S/C14H21NO3S/c1-2-17-14(16)13(15-11-5-6-11)7-9-19-10-12-4-3-8-18-12/h3-4,8,11,13,15H,2,5-7,9-10H2,1H3
InChIKeyGSBSEMPEEKMDST-UHFFFAOYSA-N
XLogP2.59
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.59
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

ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate
CID 63035698
ethyl 2-(cyclopropylamino)-4-methylsulfanylbutanoate
CID 60812555
methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate
CID 63034284
4-(furan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanamide
CID 63034282
ethyl 2-(cyclopropylamino)-4-pyridin-2-ylsulfanylbutanoate
CID 55142632
4-(furan-2-ylmethylsulfanyl)butan-2-amine
CID 64611326
ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate
CID 63034367
methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107782130
ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate
CID 2414801
ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate
CID 103485680
2-(furan-2-ylmethylsulfanyl)-N-(4-methylcyclohexyl)acetamide
CID 112780850
ethyl 2-(furan-2-ylmethylamino)butanoate
CID 64667944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate (CID 63033737) is ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate is CCOC(=O)C(CCSCc1ccco1)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate?
The InChIKey is GSBSEMPEEKMDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-17-14(16)13(15-11-5-6-11)7-9-19-10-12-4-3-8-18-12/h3-4,8,11,13,15H,2,5-7,9-10H2,1H3.
What are the key properties of ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate?
ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate has a molecular weight of 283.39 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate is sourced from PubChem (CID 63033737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).