2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid

C26H23NO7 — CID 170882262

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1ccc(O)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
InChIInChI=1S/C26H23NO7/c1-33-25(31)15-10-11-23(28)16(12-15)13-22(24(29)30)27-26(32)34-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-12,21-22,28H,13-14H2,1H3,(H,27,32)(H,29,30)
InChIKeyRTRLZYQSGRBPTH-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.71
Rot. Bonds7

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid (PubChem CID 170882262) has the molecular formula C26H23NO7 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid
PubChem CID170882262
Molecular FormulaC26H23NO7
Molecular Weight461.47 g/mol
Exact Mass461.15
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1ccc(O)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
InChIInChI=1S/C26H23NO7/c1-33-25(31)15-10-11-23(28)16(12-15)13-22(24(29)30)27-26(32)34-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-12,21-22,28H,13-14H2,1H3,(H,27,32)(H,29,30)
InChIKeyRTRLZYQSGRBPTH-UHFFFAOYSA-N
XLogP3.71
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882811
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid
CID 139034401
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-phenylphenyl)propanoic acid
CID 53386994
3-[2-(dimethylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882591
3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-propan-2-ylphenyl)propanoic acid
CID 155128057
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880776
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid (CID 170882262) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid is COC(=O)c1ccc(O)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid?
The InChIKey is RTRLZYQSGRBPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO7/c1-33-25(31)15-10-11-23(28)16(12-15)13-22(24(29)30)27-26(32)34-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-12,21-22,28H,13-14H2,1H3,(H,27,32)(H,29,30).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid has a molecular weight of 461.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid is sourced from PubChem (CID 170882262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).