2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid

C23H27FN2O6 — CID 110148117

IUPAC2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid
SMILESCN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)COCC(=O)O
InChIInChI=1S/C23H27FN2O6/c1-26(12-15-7-3-2-4-8-15)22-17(25-20(27)13-31-14-21(28)29)11-19(23(22)30)32-18-10-6-5-9-16(18)24/h2-10,17,19,22-23,30H,11-14H2,1H3,(H,25,27)(H,28,29)/t17-,19-,22+,23+/m1/s1
InChIKeyULUJJTRARVZSKN-GNRVTEMESA-N
MW446.48 g/mol
LogP1.42
Rot. Bonds10

About 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid

2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid (PubChem CID 110148117) has the molecular formula C23H27FN2O6 and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid
PubChem CID110148117
Molecular FormulaC23H27FN2O6
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC Name2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid
SMILESCN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)COCC(=O)O
InChIInChI=1S/C23H27FN2O6/c1-26(12-15-7-3-2-4-8-15)22-17(25-20(27)13-31-14-21(28)29)11-19(23(22)30)32-18-10-6-5-9-16(18)24/h2-10,17,19,22-23,30H,11-14H2,1H3,(H,25,27)(H,28,29)/t17-,19-,22+,23+/m1/s1
InChIKeyULUJJTRARVZSKN-GNRVTEMESA-N
XLogP1.42
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid (CID 110148117) is 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid is CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is ULUJJTRARVZSKN-GNRVTEMESA-N. The full InChI is InChI=1S/C23H27FN2O6/c1-26(12-15-7-3-2-4-8-15)22-17(25-20(27)13-31-14-21(28)29)11-19(23(22)30)32-18-10-6-5-9-16(18)24/h2-10,17,19,22-23,30H,11-14H2,1H3,(H,25,27)(H,28,29)/t17-,19-,22+,23+/m1/s1.
What are the key properties of 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 446.48 g/mol, XLogP of 1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 110148117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).