2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid

C19H26N4O5 — CID 122086504

About 2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122086504) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
• PubChem CID: 122086504
• Molecular Formula: C19H26N4O5
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.19
• IUPAC Name: 2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
• SMILES: Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)NC1CC(N(CC(=O)O)CC2CC2)C1
• InChI: InChI=1S/C19H26N4O5/c1-11-3-6-16(23(27)28)12(2)18(11)21-19(26)20-14-7-15(8-14)22(10-17(24)25)9-13-4-5-13/h3,6,13-15H,4-5,7-10H2,1-2H3,(H,24,25)(H2,20,21,26)
• InChIKey: VMVGNTABZVMQKG-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 124.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122086504) is 2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid is Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)NC1CC(N(CC(=O)O)CC2CC2)C1.

What is the InChIKey of 2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid?

The InChIKey is VMVGNTABZVMQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5/c1-11-3-6-16(23(27)28)12(2)18(11)21-19(26)20-14-7-15(8-14)22(10-17(24)25)9-13-4-5-13/h3,6,13-15H,4-5,7-10H2,1-2H3,(H,24,25)(H2,20,21,26).

What are the key properties of 2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid?

2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 390.44 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122086504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).