9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid

C40H45N3O7 — CID 157266317

IUPAC9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
SMILESCC(=O)OCC1c2ccccc2-c2ccccc21.CN[C@@H](Cc1ccc(OC)cc1)C(=O)O.CN[C@@H](Cc1cn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C16H14O2.C13H16N2O2.C11H15NO3/c1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;1-14-11(13(16)17)7-9-8-15(2)12-6-4-3-5-10(9)12;1-12-10(11(13)14)7-8-3-5-9(15-2)6-4-8/h2-9,16H,10H2,1H3;3-6,8,11,14H,7H2,1-2H3,(H,16,17);3-6,10,12H,7H2,1-2H3,(H,13,14)/t;11-;10-/m.00/s1
InChIKeyAYAPQRAOIQBYQC-FLLYAPSJSA-N
MW679.81 g/mol
LogP5.67
Rot. Bonds11

About 9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid

9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 157266317) has the molecular formula C40H45N3O7 and a molecular weight of 679.81 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
PubChem CID157266317
Molecular FormulaC40H45N3O7
Molecular Weight679.81 g/mol
Exact Mass679.33
IUPAC Name9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
SMILESCC(=O)OCC1c2ccccc2-c2ccccc21.CN[C@@H](Cc1ccc(OC)cc1)C(=O)O.CN[C@@H](Cc1cn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C16H14O2.C13H16N2O2.C11H15NO3/c1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;1-14-11(13(16)17)7-9-8-15(2)12-6-4-3-5-10(9)12;1-12-10(11(13)14)7-8-3-5-9(15-2)6-4-8/h2-9,16H,10H2,1H3;3-6,8,11,14H,7H2,1-2H3,(H,16,17);3-6,10,12H,7H2,1-2H3,(H,13,14)/t;11-;10-/m.00/s1
InChIKeyAYAPQRAOIQBYQC-FLLYAPSJSA-N
XLogP5.67
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.81
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid with MolForge

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Related Compounds

(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid
CID 170110262
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid
CID 175525210
1,1-diphenylethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate
CID 91382042
ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid
CID 91531655
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
CID 177277599
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid?
The IUPAC name of 9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid (CID 157266317) is 9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for 9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid?
The canonical SMILES for 9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid is CC(=O)OCC1c2ccccc2-c2ccccc21.CN[C@@H](Cc1ccc(OC)cc1)C(=O)O.CN[C@@H](Cc1cn(C)c2ccccc12)C(=O)O.
What is the InChIKey of 9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid?
The InChIKey is AYAPQRAOIQBYQC-FLLYAPSJSA-N. The full InChI is InChI=1S/C16H14O2.C13H16N2O2.C11H15NO3/c1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;1-14-11(13(16)17)7-9-8-15(2)12-6-4-3-5-10(9)12;1-12-10(11(13)14)7-8-3-5-9(15-2)6-4-8/h2-9,16H,10H2,1H3;3-6,8,11,14H,7H2,1-2H3,(H,16,17);3-6,10,12H,7H2,1-2H3,(H,13,14)/t;11-;10-/m.00/s1.
What are the key properties of 9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid?
9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 679.81 g/mol, XLogP of 5.67, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 157266317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).