2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid

C22H31FN2O4 — CID 11567661

IUPAC2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid
SMILESCN(C(=O)[C@@H](N)C1CCC(COCc2ccc(F)cc2C(=O)O)CC1)C1CCC1
InChIInChI=1S/C22H31FN2O4/c1-25(18-3-2-4-18)21(26)20(24)15-7-5-14(6-8-15)12-29-13-16-9-10-17(23)11-19(16)22(27)28/h9-11,14-15,18,20H,2-8,12-13,24H2,1H3,(H,27,28)/t14?,15?,20-/m0/s1
InChIKeyBZOSZRXDAYQWMU-WSNMIEGMSA-N
MW406.50 g/mol
LogP3.19
Rot. Bonds8

About 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid

2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid (PubChem CID 11567661) has the molecular formula C22H31FN2O4 and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid
PubChem CID11567661
Molecular FormulaC22H31FN2O4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Name2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid
SMILESCN(C(=O)[C@@H](N)C1CCC(COCc2ccc(F)cc2C(=O)O)CC1)C1CCC1
InChIInChI=1S/C22H31FN2O4/c1-25(18-3-2-4-18)21(26)20(24)15-7-5-14(6-8-15)12-29-13-16-9-10-17(23)11-19(16)22(27)28/h9-11,14-15,18,20H,2-8,12-13,24H2,1H3,(H,27,28)/t14?,15?,20-/m0/s1
InChIKeyBZOSZRXDAYQWMU-WSNMIEGMSA-N
XLogP3.19
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid (CID 11567661) is 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid is CN(C(=O)[C@@H](N)C1CCC(COCc2ccc(F)cc2C(=O)O)CC1)C1CCC1.
What is the InChIKey of 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid?
The InChIKey is BZOSZRXDAYQWMU-WSNMIEGMSA-N. The full InChI is InChI=1S/C22H31FN2O4/c1-25(18-3-2-4-18)21(26)20(24)15-7-5-14(6-8-15)12-29-13-16-9-10-17(23)11-19(16)22(27)28/h9-11,14-15,18,20H,2-8,12-13,24H2,1H3,(H,27,28)/t14?,15?,20-/m0/s1.
What are the key properties of 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid?
2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid has a molecular weight of 406.50 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-fluorobenzoic acid is sourced from PubChem (CID 11567661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).