2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid

C39H35NO6 — CID 70150153

IUPAC2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
SMILESCOc1ccc(C(C)(OC(c2ccccc2)c2ccccc2)N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C39H35NO6/c1-39(29-21-23-30(44-2)24-22-29,46-37(27-13-5-3-6-14-27)28-15-7-4-8-16-28)40(25-36(41)42)38(43)45-26-35-33-19-11-9-17-31(33)32-18-10-12-20-34(32)35/h3-24,35,37H,25-26H2,1-2H3,(H,41,42)
InChIKeyFNNBNTFHQJFMLF-UHFFFAOYSA-N
MW613.71 g/mol
LogP8.01
Rot. Bonds11

About 2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid

2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (PubChem CID 70150153) has the molecular formula C39H35NO6 and a molecular weight of 613.71 g/mol. Its IUPAC name is 2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
PubChem CID70150153
Molecular FormulaC39H35NO6
Molecular Weight613.71 g/mol
Exact Mass613.25
IUPAC Name2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
SMILESCOc1ccc(C(C)(OC(c2ccccc2)c2ccccc2)N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C39H35NO6/c1-39(29-21-23-30(44-2)24-22-29,46-37(27-13-5-3-6-14-27)28-15-7-4-8-16-28)40(25-36(41)42)38(43)45-26-35-33-19-11-9-17-31(33)32-18-10-12-20-34(32)35/h3-24,35,37H,25-26H2,1-2H3,(H,41,42)
InChIKeyFNNBNTFHQJFMLF-UHFFFAOYSA-N
XLogP8.01
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid
CID 57363323
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 163335635
2-[amino(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 173067102
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
2-[ethoxy(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 176719721
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
1,1-diphenylethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate
CID 91382042
(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid
CID 176636844
(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]pentanedioic acid
CID 129110739
(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 91810266
2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid
CID 101006189

Frequently Asked Questions

What is the IUPAC name of 2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (CID 70150153) is 2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is COc1ccc(C(C)(OC(c2ccccc2)c2ccccc2)N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The InChIKey is FNNBNTFHQJFMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NO6/c1-39(29-21-23-30(44-2)24-22-29,46-37(27-13-5-3-6-14-27)28-15-7-4-8-16-28)40(25-36(41)42)38(43)45-26-35-33-19-11-9-17-31(33)32-18-10-12-20-34(32)35/h3-24,35,37H,25-26H2,1-2H3,(H,41,42).
What are the key properties of 2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid has a molecular weight of 613.71 g/mol, XLogP of 8.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 70150153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).