[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate

C18H19N3O7 — CID 7571064

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccco2)c1C
InChIInChI=1S/C18H19N3O7/c1-10-6-7-13(21(25)26)16(11(10)2)20-15(22)9-28-18(24)12(3)19-17(23)14-5-4-8-27-14/h4-8,12H,9H2,1-3H3,(H,19,23)(H,20,22)/t12-/m0/s1
InChIKeySHPPIKNGBVMIAS-LBPRGKRZSA-N
MW389.36 g/mol
LogP2.10
Rot. Bonds7

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate (PubChem CID 7571064) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
PubChem CID7571064
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccco2)c1C
InChIInChI=1S/C18H19N3O7/c1-10-6-7-13(21(25)26)16(11(10)2)20-15(22)9-28-18(24)12(3)19-17(23)14-5-4-8-27-14/h4-8,12H,9H2,1-3H3,(H,19,23)(H,20,22)/t12-/m0/s1
InChIKeySHPPIKNGBVMIAS-LBPRGKRZSA-N
XLogP2.10
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.10
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-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7879506
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 2110544
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 7570965
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55316617
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133198
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate
CID 8752596
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724271
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984536
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 7570973
N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8755838
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31218911
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8710504

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate (CID 7571064) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate is Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccco2)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
The InChIKey is SHPPIKNGBVMIAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-10-6-7-13(21(25)26)16(11(10)2)20-15(22)9-28-18(24)12(3)19-17(23)14-5-4-8-27-14/h4-8,12H,9H2,1-3H3,(H,19,23)(H,20,22)/t12-/m0/s1.
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate has a molecular weight of 389.36 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 7571064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).