[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate

C17H17N3O7 — CID 35987408

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESO=C(COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccco1
InChIInChI=1S/C17H17N3O7/c21-15(19-10-14-2-1-9-26-14)11-27-16(22)7-8-18-17(23)12-3-5-13(6-4-12)20(24)25/h1-6,9H,7-8,10-11H2,(H,18,23)(H,19,21)
InChIKeySSGRNRKVWMMJPB-UHFFFAOYSA-N
MW375.34 g/mol
LogP1.17
Rot. Bonds9

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 35987408) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID35987408
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESO=C(COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccco1
InChIInChI=1S/C17H17N3O7/c21-15(19-10-14-2-1-9-26-14)11-27-16(22)7-8-18-17(23)12-3-5-13(6-4-12)20(24)25/h1-6,9H,7-8,10-11H2,(H,18,23)(H,19,21)
InChIKeySSGRNRKVWMMJPB-UHFFFAOYSA-N
XLogP1.17
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 29200938
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827212
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4840788
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(furan-2-ylmethylamino)-4-oxobutanoate
CID 9067562
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide
CID 7441478
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4843435
(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 18269497
[2-(furan-2-ylmethylamino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859315
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 32712005
2-(2-chloro-4-nitrophenoxy)-N-(furan-2-ylmethyl)acetamide
CID 7509255
methyl 4-[[[2-[3-(furan-2-carbonylamino)propanoyloxy]acetyl]amino]methyl]benzoate
CID 7909212

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate (CID 35987408) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate is O=C(COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is SSGRNRKVWMMJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7/c21-15(19-10-14-2-1-9-26-14)11-27-16(22)7-8-18-17(23)12-3-5-13(6-4-12)20(24)25/h1-6,9H,7-8,10-11H2,(H,18,23)(H,19,21).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 375.34 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 35987408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).