3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C38H33NO6 — CID 170882239

IUPAC3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H33NO6/c40-37(41)36(39-38(42)45-25-35-33-17-9-7-15-31(33)32-16-8-10-18-34(32)35)21-28-19-29(43-23-26-11-3-1-4-12-26)22-30(20-28)44-24-27-13-5-2-6-14-27/h1-20,22,35-36H,21,23-25H2,(H,39,42)(H,40,41)
InChIKeyQKDNBZFTKJYSCQ-UHFFFAOYSA-N
MW599.68 g/mol
LogP7.38
Rot. Bonds12

About 3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882239) has the molecular formula C38H33NO6 and a molecular weight of 599.68 g/mol. Its IUPAC name is 3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882239
Molecular FormulaC38H33NO6
Molecular Weight599.68 g/mol
Exact Mass599.23
IUPAC Name3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H33NO6/c40-37(41)36(39-38(42)45-25-35-33-17-9-7-15-31(33)32-16-8-10-18-34(32)35)21-28-19-29(43-23-26-11-3-1-4-12-26)22-30(20-28)44-24-27-13-5-2-6-14-27/h1-20,22,35-36H,21,23-25H2,(H,39,42)(H,40,41)
InChIKeyQKDNBZFTKJYSCQ-UHFFFAOYSA-N
XLogP7.38
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 174800117
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170881870
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid
CID 170883054
3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165368999
CID 175564084
CID 175564084
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 165368998
(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 172894275
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 98071988
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309446
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309445
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 87297890

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882239) is 3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is QKDNBZFTKJYSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO6/c40-37(41)36(39-38(42)45-25-35-33-17-9-7-15-31(33)32-16-8-10-18-34(32)35)21-28-19-29(43-23-26-11-3-1-4-12-26)22-30(20-28)44-24-27-13-5-2-6-14-27/h1-20,22,35-36H,21,23-25H2,(H,39,42)(H,40,41).
What are the key properties of 3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 599.68 g/mol, XLogP of 7.38, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).