2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid

C20H31N3O3 — CID 122026881

IUPAC2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N(C)CCCCc2ccccc2)C1
InChIInChI=1S/C20H31N3O3/c1-3-23(15-19(24)25)18-13-17(14-18)21-20(26)22(2)12-8-7-11-16-9-5-4-6-10-16/h4-6,9-10,17-18H,3,7-8,11-15H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyHRJNVGVQPNZCFC-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.59
Rot. Bonds10

About 2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122026881) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid
PubChem CID122026881
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N(C)CCCCc2ccccc2)C1
InChIInChI=1S/C20H31N3O3/c1-3-23(15-19(24)25)18-13-17(14-18)21-20(26)22(2)12-8-7-11-16-9-5-4-6-10-16/h4-6,9-10,17-18H,3,7-8,11-15H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyHRJNVGVQPNZCFC-UHFFFAOYSA-N
XLogP2.59
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[[benzyl(propyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027054
2-[[3-[[benzyl(cyclopropyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025365
2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122027004
2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027008
2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026875
2-[ethyl-[3-[[methyl-[(3-methylfuran-2-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026564
2-[ethyl-[3-[[4-(2-phenylethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026996
2-[ethyl-[3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122025383
2-[[3-[[[1-(dimethylamino)cyclobutyl]methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026101
2-[ethyl-[3-[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026375
2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027043
2-[[3-[bis(furan-2-ylmethyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122027039

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid (CID 122026881) is 2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N(C)CCCCc2ccccc2)C1.
What is the InChIKey of 2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is HRJNVGVQPNZCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-3-23(15-19(24)25)18-13-17(14-18)21-20(26)22(2)12-8-7-11-16-9-5-4-6-10-16/h4-6,9-10,17-18H,3,7-8,11-15H2,1-2H3,(H,21,26)(H,24,25).
What are the key properties of 2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 361.49 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).