2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid

C21H25N3O5 — CID 122041318

IUPAC2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NCc2ccc(-c3ccccc3[N+](=O)[O-])o2)C1
InChIInChI=1S/C21H25N3O5/c25-21(26)13-23(12-14-5-6-14)16-9-15(10-16)22-11-17-7-8-20(29-17)18-3-1-2-4-19(18)24(27)28/h1-4,7-8,14-16,22H,5-6,9-13H2,(H,25,26)
InChIKeyDIVOBKZPRLNGRZ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.27
Rot. Bonds10

About 2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid (PubChem CID 122041318) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid
PubChem CID122041318
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NCc2ccc(-c3ccccc3[N+](=O)[O-])o2)C1
InChIInChI=1S/C21H25N3O5/c25-21(26)13-23(12-14-5-6-14)16-9-15(10-16)22-11-17-7-8-20(29-17)18-3-1-2-4-19(18)24(27)28/h1-4,7-8,14-16,22H,5-6,9-13H2,(H,25,26)
InChIKeyDIVOBKZPRLNGRZ-UHFFFAOYSA-N
XLogP3.27
TPSA108.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[cyclopropylmethyl-[3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122041724
2-[ethyl-[3-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042528
2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041557
2-[ethyl-[3-[(5-phenylfuran-2-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122042320
2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042099
2-[cyclopropylmethyl-[3-[[2-(2-methylphenyl)phenyl]methylamino]cyclobutyl]amino]acetic acid
CID 122041364
2-[[3-[(4-bromophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041638
2-[cyclopropylmethyl-[3-[(5-nitro-2-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061569
[5-(2-nitrophenyl)furan-2-yl]methanamine
CID 82114007
2-[cyclopropylmethyl-[3-(thiophen-3-ylmethylamino)cyclobutyl]amino]acetic acid
CID 122041559
2-[cyclopropylmethyl-[3-[(2,3-dimethylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041681
2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071861

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid (CID 122041318) is 2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(NCc2ccc(-c3ccccc3[N+](=O)[O-])o2)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid?
The InChIKey is DIVOBKZPRLNGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c25-21(26)13-23(12-14-5-6-14)16-9-15(10-16)22-11-17-7-8-20(29-17)18-3-1-2-4-19(18)24(27)28/h1-4,7-8,14-16,22H,5-6,9-13H2,(H,25,26).
What are the key properties of 2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid has a molecular weight of 399.45 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[[5-(2-nitrophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122041318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).