methyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate

C13H19NO4S — CID 143642825

IUPACmethyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate
SMILESCOC(=O)C[C@@H](NC(=O)SC(C)(C)C)c1ccco1
InChIInChI=1S/C13H19NO4S/c1-13(2,3)19-12(16)14-9(8-11(15)17-4)10-6-5-7-18-10/h5-7,9H,8H2,1-4H3,(H,14,16)/t9-/m1/s1
InChIKeyDOCZHPNQYUWYFJ-SECBINFHSA-N
MW285.37 g/mol
LogP3.13
Rot. Bonds4

About methyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate

methyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate (PubChem CID 143642825) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate
PubChem CID143642825
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate
SMILESCOC(=O)C[C@@H](NC(=O)SC(C)(C)C)c1ccco1
InChIInChI=1S/C13H19NO4S/c1-13(2,3)19-12(16)14-9(8-11(15)17-4)10-6-5-7-18-10/h5-7,9H,8H2,1-4H3,(H,14,16)/t9-/m1/s1
InChIKeyDOCZHPNQYUWYFJ-SECBINFHSA-N
XLogP3.13
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate
CID 125473077
(3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid
CID 143634398
tert-butyl N-[(1S)-1-(furan-2-yl)-3-hydroxypropyl]carbamate
CID 50941092
methyl 3-(furan-2-yl)-4-(4-methoxyphenyl)butanoate
CID 54512248
methyl 3-(furan-2-ylmethylamino)-3-phenylpropanoate
CID 83320549
(3R)-3-[(2,2-diphenylacetyl)amino]-3-(furan-2-yl)propanoic acid
CID 2235057
methyl 3-[1-(furan-2-yl)ethylamino]propanoate
CID 43139742
methyl 3-(furan-2-carbonylamino)-3-naphthalen-1-ylpropanoate
CID 3770582
methyl (3S)-3-(furan-2-carbonylamino)-3-naphthalen-1-ylpropanoate
CID 40632655
methyl 3-[5-(furan-2-yl)tetrazol-2-yl]butanoate
CID 54915091
1-(furan-2-yl)-3-methoxy-3-methylbutan-1-ol
CID 103027526
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103940583

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate?
The IUPAC name of methyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate (CID 143642825) is methyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate is COC(=O)C[C@@H](NC(=O)SC(C)(C)C)c1ccco1.
What is the InChIKey of methyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate?
The InChIKey is DOCZHPNQYUWYFJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(2,3)19-12(16)14-9(8-11(15)17-4)10-6-5-7-18-10/h5-7,9H,8H2,1-4H3,(H,14,16)/t9-/m1/s1.
What are the key properties of methyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate?
methyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate has a molecular weight of 285.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate is sourced from PubChem (CID 143642825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).