2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

C20H37N3O4 — CID 122026335

IUPAC2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCCCOC1CC(N(C)C(=O)NC2CC(N(CC)CC(=O)O)C2)C1(C)C
InChIInChI=1S/C20H37N3O4/c1-6-8-9-27-17-12-16(20(17,3)4)22(5)19(26)21-14-10-15(11-14)23(7-2)13-18(24)25/h14-17H,6-13H2,1-5H3,(H,21,26)(H,24,25)
InChIKeyFDBRKTGWFIEVNE-UHFFFAOYSA-N
MW383.53 g/mol
LogP2.55
Rot. Bonds10

About 2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122026335) has the molecular formula C20H37N3O4 and a molecular weight of 383.53 g/mol. Its IUPAC name is 2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122026335
Molecular FormulaC20H37N3O4
Molecular Weight383.53 g/mol
Exact Mass383.28
IUPAC Name2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCCCOC1CC(N(C)C(=O)NC2CC(N(CC)CC(=O)O)C2)C1(C)C
InChIInChI=1S/C20H37N3O4/c1-6-8-9-27-17-12-16(20(17,3)4)22(5)19(26)21-14-10-15(11-14)23(7-2)13-18(24)25/h14-17H,6-13H2,1-5H3,(H,21,26)(H,24,25)
InChIKeyFDBRKTGWFIEVNE-UHFFFAOYSA-N
XLogP2.55
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[[(2,2-diethyl-3-methoxycyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026166
2-[[3-[[[1-(dimethylamino)cyclobutyl]methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026101
4-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-N-methylbutanamide;hydrochloride
CID 119343546
2-[[3-[(2,2-dimethylcyclopropyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001969
2-[ethyl-[3-[(2,2,4-trimethylpyrrolidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026329
2-[[3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025331
2-[ethyl-[3-[[methyl-[2-(4-methylphenyl)cyclopentyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122025313
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[[3-[(3-cyclopropylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025748
2-[ethyl-[3-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026215
2-[ethyl-[3-[[2-methyl-2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026472
2-[[3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122004400

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (CID 122026335) is 2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is CCCCOC1CC(N(C)C(=O)NC2CC(N(CC)CC(=O)O)C2)C1(C)C.
What is the InChIKey of 2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is FDBRKTGWFIEVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O4/c1-6-8-9-27-17-12-16(20(17,3)4)22(5)19(26)21-14-10-15(11-14)23(7-2)13-18(24)25/h14-17H,6-13H2,1-5H3,(H,21,26)(H,24,25).
What are the key properties of 2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 383.53 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122026335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).