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2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid

C19H26FN3O4 — CID 122077250

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCOc1ccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)cc1F
InChIInChI=1S/C19H26FN3O4/c1-2-27-17-6-5-13(9-16(17)20)21-19(26)22-14-7-15(8-14)23(11-18(24)25)10-12-3-4-12/h5-6,9,12,14-15H,2-4,7-8,10-11H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeyHXJRQZMVOXKLEB-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.67
Rot. Bonds9

About 2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122077250) has the molecular formula C19H26FN3O4 and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122077250
Molecular FormulaC19H26FN3O4
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCOc1ccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)cc1F
InChIInChI=1S/C19H26FN3O4/c1-2-27-17-6-5-13(9-16(17)20)21-19(26)22-14-7-15(8-14)23(11-18(24)25)10-12-3-4-12/h5-6,9,12,14-15H,2-4,7-8,10-11H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeyHXJRQZMVOXKLEB-UHFFFAOYSA-N
XLogP2.67
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122077250) is 2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid is CCOc1ccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)cc1F.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is HXJRQZMVOXKLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4/c1-2-27-17-6-5-13(9-16(17)20)21-19(26)22-14-7-15(8-14)23(11-18(24)25)10-12-3-4-12/h5-6,9,12,14-15H,2-4,7-8,10-11H2,1H3,(H,24,25)(H2,21,22,26).
What are the key properties of 2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 379.43 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122077250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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