ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate

C17H18N2O7S — CID 19465420

IUPACethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H18N2O7S/c1-2-24-17(21)14(10-27)18-16(20)15-8-7-13(26-15)9-25-12-5-3-11(4-6-12)19(22)23/h3-8,14,27H,2,9-10H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyOKTKXOGTWCHYOI-AWEZNQCLSA-N
MW394.41 g/mol
LogP2.36
Rot. Bonds9

About ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate

ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate (PubChem CID 19465420) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
PubChem CID19465420
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Nameethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H18N2O7S/c1-2-24-17(21)14(10-27)18-16(20)15-8-7-13(26-15)9-25-12-5-3-11(4-6-12)19(22)23/h3-8,14,27H,2,9-10H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyOKTKXOGTWCHYOI-AWEZNQCLSA-N
XLogP2.36
TPSA120.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
CID 19461268
ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
CID 19415733
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448236
5-[(4-ethoxyphenoxy)methyl]furan-2-carbohydrazide
CID 5104781
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19465525
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19413168
ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate
CID 58451999
5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide
CID 19413374
(4-nitrophenyl)methyl 5-(phenoxymethyl)furan-2-carboxylate
CID 7893053
N-(3-methylbutan-2-yl)-5-[(4-methylphenoxy)methyl]furan-2-carboxamide
CID 43048903
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19571719
1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]propan-2-amine
CID 170865096

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate (CID 19465420) is ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate?
The InChIKey is OKTKXOGTWCHYOI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-2-24-17(21)14(10-27)18-16(20)15-8-7-13(26-15)9-25-12-5-3-11(4-6-12)19(22)23/h3-8,14,27H,2,9-10H2,1H3,(H,18,20)/t14-/m0/s1.
What are the key properties of ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate has a molecular weight of 394.41 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19465420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).