2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid

C19H27FN4O4 — CID 122001646

IUPAC2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCCNC(=O)c2cccc(F)c2)C1
InChIInChI=1S/C19H27FN4O4/c1-2-24(12-17(25)26)16-10-15(11-16)23-19(28)22-8-4-7-21-18(27)13-5-3-6-14(20)9-13/h3,5-6,9,15-16H,2,4,7-8,10-12H2,1H3,(H,21,27)(H,25,26)(H2,22,23,28)
InChIKeyZDVLXHORGJRSOR-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.18
Rot. Bonds10

About 2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122001646) has the molecular formula C19H27FN4O4 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122001646
Molecular FormulaC19H27FN4O4
Molecular Weight394.45 g/mol
Exact Mass394.20
IUPAC Name2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCCNC(=O)c2cccc(F)c2)C1
InChIInChI=1S/C19H27FN4O4/c1-2-24(12-17(25)26)16-10-15(11-16)23-19(28)22-8-4-7-21-18(27)13-5-3-6-14(20)9-13/h3,5-6,9,15-16H,2,4,7-8,10-12H2,1H3,(H,21,27)(H,25,26)(H2,22,23,28)
InChIKeyZDVLXHORGJRSOR-UHFFFAOYSA-N
XLogP1.18
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.18
H-Bond Donors ≤ 54
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-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122011275
2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122009201
2-[ethyl-[3-[[3-(4-fluorophenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122015286
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470
2-[ethyl-[3-[2-(4-methylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122002549
2-[ethyl-[3-[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026375
2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122016450
2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid
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2-[ethyl-[3-[(1-phenylsulfanylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
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3-fluoro-N-[3-(methylamino)propyl]benzamide
CID 43600651
2-[ethyl-[3-(3-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122000048
2-[ethyl-[3-[(2,3,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122094164

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122001646) is 2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCCCNC(=O)c2cccc(F)c2)C1.
What is the InChIKey of 2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is ZDVLXHORGJRSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O4/c1-2-24(12-17(25)26)16-10-15(11-16)23-19(28)22-8-4-7-21-18(27)13-5-3-6-14(20)9-13/h3,5-6,9,15-16H,2,4,7-8,10-12H2,1H3,(H,21,27)(H,25,26)(H2,22,23,28).
What are the key properties of 2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 394.45 g/mol, XLogP of 1.18, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122001646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).