2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

C17H23ClFN3O3 — CID 122027043

IUPAC2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N(C)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C17H23ClFN3O3/c1-3-22(10-16(23)24)12-7-11(8-12)20-17(25)21(2)9-13-14(18)5-4-6-15(13)19/h4-6,11-12H,3,7-10H2,1-2H3,(H,20,25)(H,23,24)
InChIKeySITLNXJJGQVJLG-UHFFFAOYSA-N
MW371.84 g/mol
LogP2.56
Rot. Bonds7

About 2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122027043) has the molecular formula C17H23ClFN3O3 and a molecular weight of 371.84 g/mol. Its IUPAC name is 2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122027043
Molecular FormulaC17H23ClFN3O3
Molecular Weight371.84 g/mol
Exact Mass371.14
IUPAC Name2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N(C)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C17H23ClFN3O3/c1-3-22(10-16(23)24)12-7-11(8-12)20-17(25)21(2)9-13-14(18)5-4-6-15(13)19/h4-6,11-12H,3,7-10H2,1-2H3,(H,20,25)(H,23,24)
InChIKeySITLNXJJGQVJLG-UHFFFAOYSA-N
XLogP2.56
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042418
2-[[3-[(2-chloro-6-ethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042412
2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027008
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026881
2-[ethyl-[3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122025383
2-[ethyl-[3-[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026375
2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122027004
2-[[3-[[benzyl(cyclopropyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025365
2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026726

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (CID 122027043) is 2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N(C)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is SITLNXJJGQVJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O3/c1-3-22(10-16(23)24)12-7-11(8-12)20-17(25)21(2)9-13-14(18)5-4-6-15(13)19/h4-6,11-12H,3,7-10H2,1-2H3,(H,20,25)(H,23,24).
What are the key properties of 2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 371.84 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122027043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).