2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid

C17H23F2N3O3 — CID 122010152

IUPAC2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCc2ccc(C(F)F)cc2)C1
InChIInChI=1S/C17H23F2N3O3/c1-2-22(10-15(23)24)14-7-13(8-14)21-17(25)20-9-11-3-5-12(6-4-11)16(18)19/h3-6,13-14,16H,2,7-10H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyNZYPOIPMJQAWPB-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.36
Rot. Bonds8

About 2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122010152) has the molecular formula C17H23F2N3O3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122010152
Molecular FormulaC17H23F2N3O3
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCc2ccc(C(F)F)cc2)C1
InChIInChI=1S/C17H23F2N3O3/c1-2-22(10-15(23)24)14-7-13(8-14)21-17(25)20-9-11-3-5-12(6-4-11)16(18)19/h3-6,13-14,16H,2,7-10H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyNZYPOIPMJQAWPB-UHFFFAOYSA-N
XLogP2.36
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122015243
2-[ethyl-[3-[2-(4-methylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122002549
2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122011275
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[ethyl-[3-[[3-(4-fluorophenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122015286
2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122012121
2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122026580
2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122091506
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470
2-[ethyl-[3-[(1-phenylsulfanylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001573
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[[3-[(2,2-dimethylcyclopropyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001969

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid (CID 122010152) is 2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCc2ccc(C(F)F)cc2)C1.
What is the InChIKey of 2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is NZYPOIPMJQAWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O3/c1-2-22(10-15(23)24)14-7-13(8-14)21-17(25)20-9-11-3-5-12(6-4-11)16(18)19/h3-6,13-14,16H,2,7-10H2,1H3,(H,23,24)(H2,20,21,25).
What are the key properties of 2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 355.39 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122010152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).