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

C18H20N2O7S — CID 19461268

IUPACethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1ccc(COc2ccc(C)cc2[N+](=O)[O-])o1
InChIInChI=1S/C18H20N2O7S/c1-3-25-18(22)13(10-28)19-17(21)16-7-5-12(27-16)9-26-15-6-4-11(2)8-14(15)20(23)24/h4-8,13,28H,3,9-10H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyLREPILJBUZGICO-ZDUSSCGKSA-N
MW408.43 g/mol
LogP2.67
Rot. Bonds9

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

ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate (PubChem CID 19461268) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
PubChem CID19461268
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Nameethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1ccc(COc2ccc(C)cc2[N+](=O)[O-])o1
InChIInChI=1S/C18H20N2O7S/c1-3-25-18(22)13(10-28)19-17(21)16-7-5-12(27-16)9-26-15-6-4-11(2)8-14(15)20(23)24/h4-8,13,28H,3,9-10H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyLREPILJBUZGICO-ZDUSSCGKSA-N
XLogP2.67
TPSA120.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.67
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-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
CID 19465420
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 19461245
5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 580014
ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
CID 19415733
ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19461264
N-(2-methoxyethyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461349
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19462856
N-(4-fluorophenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 5067006
N-[(4-fluorophenyl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461206
N-(furan-2-ylmethyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461282
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)furan-2-carboxamide
CID 19393403
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19462971

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate (CID 19461268) is ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)c1ccc(COc2ccc(C)cc2[N+](=O)[O-])o1.
What is the InChIKey of ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate?
The InChIKey is LREPILJBUZGICO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-3-25-18(22)13(10-28)19-17(21)16-7-5-12(27-16)9-26-15-6-4-11(2)8-14(15)20(23)24/h4-8,13,28H,3,9-10H2,1-2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate has a molecular weight of 408.43 g/mol, XLogP of 2.67, 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-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19461268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).