2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid

C18H26N4O5 — CID 122026291

IUPAC2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC(C)(C)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H26N4O5/c1-4-21(11-16(23)24)15-9-13(10-15)19-17(25)20-18(2,3)12-5-7-14(8-6-12)22(26)27/h5-8,13,15H,4,9-11H2,1-3H3,(H,23,24)(H2,19,20,25)
InChIKeyUXWDVCUPGVBSHR-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.07
Rot. Bonds8

About 2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122026291) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122026291
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC(C)(C)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H26N4O5/c1-4-21(11-16(23)24)15-9-13(10-15)19-17(25)20-18(2,3)12-5-7-14(8-6-12)22(26)27/h5-8,13,15H,4,9-11H2,1-3H3,(H,23,24)(H2,19,20,25)
InChIKeyUXWDVCUPGVBSHR-UHFFFAOYSA-N
XLogP2.07
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.07
H-Bond Donors ≤ 53
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

2-[[3-[2-(4-chlorophenyl)propan-2-ylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122025902
2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122062077
2-[[3-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075351
2-[ethyl-[3-[[1-(2-phenylpropan-2-yl)cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122026419
2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid
CID 122061945
2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122026415
2-[[3-[(5-tert-butylpyridine-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122111308
2-[ethyl-[3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122084823
2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073417
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
2-[ethyl-[3-[[3-(4-fluorophenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122015286

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122026291) is 2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NC(C)(C)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is UXWDVCUPGVBSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-4-21(11-16(23)24)15-9-13(10-15)19-17(25)20-18(2,3)12-5-7-14(8-6-12)22(26)27/h5-8,13,15H,4,9-11H2,1-3H3,(H,23,24)(H2,19,20,25).
What are the key properties of 2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 378.43 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).