2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid

C28H44FNO7 — CID 142999157

IUPAC2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid
SMILESCC(C)C(=O)N(CCC(COC(C)(C)O)C[C@@H](C)CC(=O)OC(C)(C)C)C(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C28H44FNO7/c1-18(2)25(32)30(24(26(33)34)21-9-11-22(29)12-10-21)14-13-20(17-36-28(7,8)35)15-19(3)16-23(31)37-27(4,5)6/h9-12,18-20,24,35H,13-17H2,1-8H3,(H,33,34)/t19-,20?,24?/m1/s1
InChIKeyYTOGPJHYCCIWSL-KDARRYODSA-N
MW525.66 g/mol
LogP4.95
Rot. Bonds14

About 2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid

2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid (PubChem CID 142999157) has the molecular formula C28H44FNO7 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid
PubChem CID142999157
Molecular FormulaC28H44FNO7
Molecular Weight525.66 g/mol
Exact Mass525.31
IUPAC Name2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid
SMILESCC(C)C(=O)N(CCC(COC(C)(C)O)C[C@@H](C)CC(=O)OC(C)(C)C)C(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C28H44FNO7/c1-18(2)25(32)30(24(26(33)34)21-9-11-22(29)12-10-21)14-13-20(17-36-28(7,8)35)15-19(3)16-23(31)37-27(4,5)6/h9-12,18-20,24,35H,13-17H2,1-8H3,(H,33,34)/t19-,20?,24?/m1/s1
InChIKeyYTOGPJHYCCIWSL-KDARRYODSA-N
XLogP4.95
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid with MolForge

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Related Compounds

alpha-(Acetylmethylamino)-benzeneacetic acid
CID 3861124
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-(4-fluorophenyl)acetic acid
CID 2734497
2-Fluoro-DL-phenylglycine, N-BOC protected
CID 11402952
[(Tert-butoxycarbonyl)amino](4-fluorophenyl)acetic acid
CID 21901296
N-alpha-(t-Butyloxycarbonyl)-N-alpha-methyl-L-phenylglycine
CID 7010620
2-{[(Tert-butoxy)carbonyl](methyl)amino}-2-phenylacetic acid
CID 21877570
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-(2-fluorophenyl)acetic acid
CID 26985414
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-(3-fluorophenyl)acetic acid
CID 29947395
Boc-(r)-2-amino-2-(3-fluorophenyl)acetic acid
CID 40423863
(2R)-2-(((tert-butoxy)carbonyl)amino)-2-(2-fluorophenyl)acetic acid
CID 40429693
2-(((Tert-butoxy)carbonyl)(methyl)amino)-2-(4-fluorophenyl)acetic acid
CID 64146855
(4-Fluoro-3-methylphenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
CID 46984814

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid?
The IUPAC name of 2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid (CID 142999157) is 2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid is CC(C)C(=O)N(CCC(COC(C)(C)O)C[C@@H](C)CC(=O)OC(C)(C)C)C(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid?
The InChIKey is YTOGPJHYCCIWSL-KDARRYODSA-N. The full InChI is InChI=1S/C28H44FNO7/c1-18(2)25(32)30(24(26(33)34)21-9-11-22(29)12-10-21)14-13-20(17-36-28(7,8)35)15-19(3)16-23(31)37-27(4,5)6/h9-12,18-20,24,35H,13-17H2,1-8H3,(H,33,34)/t19-,20?,24?/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid?
2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid has a molecular weight of 525.66 g/mol, XLogP of 4.95, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[[(5R)-3-(2-hydroxypropan-2-yloxymethyl)-5-methyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]-(2-methylpropanoyl)amino]acetic acid is sourced from PubChem (CID 142999157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).