ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate

C13H23N3O2S — CID 66154993

IUPACethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate
SMILESCCOC(=O)C(N)CCSCc1cncn1C(C)C
InChIInChI=1S/C13H23N3O2S/c1-4-18-13(17)12(14)5-6-19-8-11-7-15-9-16(11)10(2)3/h7,9-10,12H,4-6,8,14H2,1-3H3
InChIKeyFJWGXCTZRBUNKG-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.98
Rot. Bonds8

About ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate

ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate (PubChem CID 66154993) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate
PubChem CID66154993
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Nameethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate
SMILESCCOC(=O)C(N)CCSCc1cncn1C(C)C
InChIInChI=1S/C13H23N3O2S/c1-4-18-13(17)12(14)5-6-19-8-11-7-15-9-16(11)10(2)3/h7,9-10,12H,4-6,8,14H2,1-3H3
InChIKeyFJWGXCTZRBUNKG-UHFFFAOYSA-N
XLogP1.98
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate
CID 79764867
ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate
CID 66132120
ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate
CID 104797590
1-propan-2-yl-5-propylimidazole
CID 139308338
1-(3-propan-2-ylimidazol-4-yl)propan-2-one
CID 83873505
3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid
CID 66154209
ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035647
2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 66154015
ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate
CID 65317915
ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate
CID 80694885
ethyl 2-[cyclopropyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]acetate
CID 66152510
ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate
CID 107703926

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate?
The IUPAC name of ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate (CID 66154993) is ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate.
What is the SMILES notation for ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate?
The canonical SMILES for ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate is CCOC(=O)C(N)CCSCc1cncn1C(C)C.
What is the InChIKey of ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate?
The InChIKey is FJWGXCTZRBUNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-18-13(17)12(14)5-6-19-8-11-7-15-9-16(11)10(2)3/h7,9-10,12H,4-6,8,14H2,1-3H3.
What are the key properties of ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate?
ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate has a molecular weight of 285.41 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate is sourced from PubChem (CID 66154993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).