4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid

C18H22N2O5 — CID 122072992

IUPAC4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)O
InChIInChI=1S/C18H22N2O5/c1-12(2)9-14(18(21)22)10-19-11-16-7-8-17(25-16)13-3-5-15(6-4-13)20(23)24/h3-8,12,14,19H,9-11H2,1-2H3,(H,21,22)
InChIKeyKTNNITWXNZSZNM-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.69
Rot. Bonds9

About 4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid

4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid (PubChem CID 122072992) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid
PubChem CID122072992
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)O
InChIInChI=1S/C18H22N2O5/c1-12(2)9-14(18(21)22)10-19-11-16-7-8-17(25-16)13-3-5-15(6-4-13)20(23)24/h3-8,12,14,19H,9-11H2,1-2H3,(H,21,22)
InChIKeyKTNNITWXNZSZNM-UHFFFAOYSA-N
XLogP3.69
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
CID 4973493
1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol
CID 4724984
4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17056083
(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
CID 120510873
(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
CID 956234
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670
4-[5-[[2-(4-nitrobenzoyl)hydrazinyl]methyl]furan-2-yl]benzoic acid
CID 175002845
2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 122044068
2-methyl-N-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65181562
4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol
CID 120962837
(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
CID 177461578

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid (CID 122072992) is 4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid is CC(C)CC(CNCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid?
The InChIKey is KTNNITWXNZSZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-12(2)9-14(18(21)22)10-19-11-16-7-8-17(25-16)13-3-5-15(6-4-13)20(23)24/h3-8,12,14,19H,9-11H2,1-2H3,(H,21,22).
What are the key properties of 4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid?
4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid has a molecular weight of 346.38 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid is sourced from PubChem (CID 122072992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).