[(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid

C25H24F2N2O5 — CID 130367943

IUPAC[(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid
SMILESO=C(O)NCCC[C@H](COc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1)NC(=O)O
InChIInChI=1S/C25H24F2N2O5/c26-20-7-3-16(4-8-20)18-12-19(17-5-9-21(27)10-6-17)14-23(13-18)34-15-22(29-25(32)33)2-1-11-28-24(30)31/h3-10,12-14,22,28-29H,1-2,11,15H2,(H,30,31)(H,32,33)/t22-/m1/s1
InChIKeyQSRCGDKXZNXZBB-JOCHJYFZSA-N
MW470.47 g/mol
LogP5.36
Rot. Bonds10

About [(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid

[(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid (PubChem CID 130367943) has the molecular formula C25H24F2N2O5 and a molecular weight of 470.47 g/mol. Its IUPAC name is [(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid
PubChem CID130367943
Molecular FormulaC25H24F2N2O5
Molecular Weight470.47 g/mol
Exact Mass470.17
IUPAC Name[(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid
SMILESO=C(O)NCCC[C@H](COc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1)NC(=O)O
InChIInChI=1S/C25H24F2N2O5/c26-20-7-3-16(4-8-20)18-12-19(17-5-9-21(27)10-6-17)14-23(13-18)34-15-22(29-25(32)33)2-1-11-28-24(30)31/h3-10,12-14,22,28-29H,1-2,11,15H2,(H,30,31)(H,32,33)/t22-/m1/s1
InChIKeyQSRCGDKXZNXZBB-JOCHJYFZSA-N
XLogP5.36
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid
CID 130367941
[(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid
CID 135324132
5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine
CID 145359037
[6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid
CID 135324977
5-(4-fluoroanilino)pentylcarbamic acid
CID 69396866
4-(4-fluorophenoxy)-3-hydroxybutanoic acid
CID 22564574
3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid
CID 112508529
2-fluoro-3-(4-fluorophenoxy)propanoic acid
CID 105454089
[(4S)-5-hydroxy-4-(phenylmethoxycarbonylamino)pentyl]carbamic acid
CID 151722138
2-acetamido-3-(4-fluorophenoxy)propanoic acid
CID 65442176
1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea
CID 86884516
1-[1-(4-fluorophenoxy)propan-2-yl]-3-[(4-methylphenyl)methyl]urea
CID 60554656

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid (CID 130367943) is [(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid is O=C(O)NCCC[C@H](COc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1)NC(=O)O.
What is the InChIKey of [(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid?
The InChIKey is QSRCGDKXZNXZBB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24F2N2O5/c26-20-7-3-16(4-8-20)18-12-19(17-5-9-21(27)10-6-17)14-23(13-18)34-15-22(29-25(32)33)2-1-11-28-24(30)31/h3-10,12-14,22,28-29H,1-2,11,15H2,(H,30,31)(H,32,33)/t22-/m1/s1.
What are the key properties of [(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid?
[(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid has a molecular weight of 470.47 g/mol, XLogP of 5.36, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid is sourced from PubChem (CID 130367943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).