2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid

C16H17N3O7 — CID 18858543

IUPAC2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CC(NCc1ccco1)C(=O)O
InChIInChI=1S/C16H17N3O7/c1-25-14-7-10(19(23)24)4-5-12(14)18-15(20)8-13(16(21)22)17-9-11-3-2-6-26-11/h2-7,13,17H,8-9H2,1H3,(H,18,20)(H,21,22)
InChIKeyFIVODSWQDGEBTB-UHFFFAOYSA-N
MW363.33 g/mol
LogP1.77
Rot. Bonds9

About 2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid

2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid (PubChem CID 18858543) has the molecular formula C16H17N3O7 and a molecular weight of 363.33 g/mol. Its IUPAC name is 2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid
PubChem CID18858543
Molecular FormulaC16H17N3O7
Molecular Weight363.33 g/mol
Exact Mass363.11
IUPAC Name2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CC(NCc1ccco1)C(=O)O
InChIInChI=1S/C16H17N3O7/c1-25-14-7-10(19(23)24)4-5-12(14)18-15(20)8-13(16(21)22)17-9-11-3-2-6-26-11/h2-7,13,17H,8-9H2,1H3,(H,18,20)(H,21,22)
InChIKeyFIVODSWQDGEBTB-UHFFFAOYSA-N
XLogP1.77
TPSA143.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.77
H-Bond Donors ≤ 53
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

N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
CID 43720039
2-(furan-2-ylmethylsulfanyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 112781013
4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
CID 18858510
(2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 51402578
4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 18858561
4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 4095700
N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716313
2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858519
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858514
2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858530
methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate
CID 52527061
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid (CID 18858543) is 2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid is COc1cc([N+](=O)[O-])ccc1NC(=O)CC(NCc1ccco1)C(=O)O.
What is the InChIKey of 2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid?
The InChIKey is FIVODSWQDGEBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7/c1-25-14-7-10(19(23)24)4-5-12(14)18-15(20)8-13(16(21)22)17-9-11-3-2-6-26-11/h2-7,13,17H,8-9H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid?
2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid has a molecular weight of 363.33 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18858543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).