2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid

C31H27NO5 — CID 170882315

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
SMILESCc1ccc(Oc2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)cc1
InChIInChI=1S/C31H27NO5/c1-20-10-14-22(15-11-20)37-23-16-12-21(13-17-23)18-29(30(33)34)32-31(35)36-19-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-17,28-29H,18-19H2,1H3,(H,32,35)(H,33,34)
InChIKeyIIRBEWANGVMZQQ-UHFFFAOYSA-N
MW493.56 g/mol
LogP6.32
Rot. Bonds8

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid (PubChem CID 170882315) has the molecular formula C31H27NO5 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
PubChem CID170882315
Molecular FormulaC31H27NO5
Molecular Weight493.56 g/mol
Exact Mass493.19
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
SMILESCc1ccc(Oc2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)cc1
InChIInChI=1S/C31H27NO5/c1-20-10-14-22(15-11-20)37-23-16-12-21(13-17-23)18-29(30(33)34)32-31(35)36-19-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-17,28-29H,18-19H2,1H3,(H,32,35)(H,33,34)
InChIKeyIIRBEWANGVMZQQ-UHFFFAOYSA-N
XLogP6.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
CID 175564084
CID 175564084
[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate
CID 171158588
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid
CID 74223802
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 118566779

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid (CID 170882315) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid is Cc1ccc(Oc2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)cc1.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid?
The InChIKey is IIRBEWANGVMZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO5/c1-20-10-14-22(15-11-20)37-23-16-12-21(13-17-23)18-29(30(33)34)32-31(35)36-19-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-17,28-29H,18-19H2,1H3,(H,32,35)(H,33,34).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid has a molecular weight of 493.56 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid is sourced from PubChem (CID 170882315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).