2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid

C30H26N2O5 — CID 170883054

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid
SMILESO=C(NC(Cc1cccc(OCc2ccccn2)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H26N2O5/c33-29(34)28(17-20-8-7-10-22(16-20)36-18-21-9-5-6-15-31-21)32-30(35)37-19-27-25-13-3-1-11-23(25)24-12-2-4-14-26(24)27/h1-16,27-28H,17-19H2,(H,32,35)(H,33,34)
InChIKeyNUJGOMKDZCQTCX-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.20
Rot. Bonds9

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid (PubChem CID 170883054) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid
PubChem CID170883054
Molecular FormulaC30H26N2O5
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid
SMILESO=C(NC(Cc1cccc(OCc2ccccn2)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H26N2O5/c33-29(34)28(17-20-8-7-10-22(16-20)36-18-21-9-5-6-15-31-21)32-30(35)37-19-27-25-13-3-1-11-23(25)24-12-2-4-14-26(24)27/h1-16,27-28H,17-19H2,(H,32,35)(H,33,34)
InChIKeyNUJGOMKDZCQTCX-UHFFFAOYSA-N
XLogP5.20
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882239
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 165368998
3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165368999
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 87297890
(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]propanoic acid
CID 172529849
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
CID 177277599
3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 174800117
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 171702916
3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882573
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170881870
3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155896697

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid (CID 170883054) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid is O=C(NC(Cc1cccc(OCc2ccccn2)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid?
The InChIKey is NUJGOMKDZCQTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c33-29(34)28(17-20-8-7-10-22(16-20)36-18-21-9-5-6-15-31-21)32-30(35)37-19-27-25-13-3-1-11-23(25)24-12-2-4-14-26(24)27/h1-16,27-28H,17-19H2,(H,32,35)(H,33,34).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid has a molecular weight of 494.55 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 170883054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).