2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid

C29H25NO5 — CID 170882669

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid
SMILESCc1cccc(-c2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)o2)c1
InChIInChI=1S/C29H25NO5/c1-18-7-6-8-19(15-18)27-14-13-20(35-27)16-26(28(31)32)30-29(33)34-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-15,25-26H,16-17H2,1H3,(H,30,33)(H,31,32)
InChIKeyJRWZAOMCDRJCOM-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.79
Rot. Bonds7

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid (PubChem CID 170882669) has the molecular formula C29H25NO5 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid
PubChem CID170882669
Molecular FormulaC29H25NO5
Molecular Weight467.52 g/mol
Exact Mass467.17
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid
SMILESCc1cccc(-c2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)o2)c1
InChIInChI=1S/C29H25NO5/c1-18-7-6-8-19(15-18)27-14-13-20(35-27)16-26(28(31)32)30-29(33)34-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-15,25-26H,16-17H2,1H3,(H,30,33)(H,31,32)
InChIKeyJRWZAOMCDRJCOM-UHFFFAOYSA-N
XLogP5.79
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid
CID 170882549
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882247
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882407
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylphenyl)butanoic acid
CID 155128041
3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882573
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882543
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid
CID 154726742
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid
CID 170882541
(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 73013289

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid (CID 170882669) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid is Cc1cccc(-c2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)o2)c1.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid?
The InChIKey is JRWZAOMCDRJCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO5/c1-18-7-6-8-19(15-18)27-14-13-20(35-27)16-26(28(31)32)30-29(33)34-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-15,25-26H,16-17H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid has a molecular weight of 467.52 g/mol, XLogP of 5.79, 7 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-[5-(3-methylphenyl)furan-2-yl]propanoic acid is sourced from PubChem (CID 170882669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).