2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid

C27H27NO7 — CID 170881733

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1
InChIInChI=1S/C27H27NO7/c1-32-16-12-24(33-2)21(25(13-16)34-3)14-23(26(29)30)28-27(31)35-15-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)22/h4-13,22-23H,14-15H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyBQLAPNMYDASRAK-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.25
Rot. Bonds9

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid (PubChem CID 170881733) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
PubChem CID170881733
Molecular FormulaC27H27NO7
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1
InChIInChI=1S/C27H27NO7/c1-32-16-12-24(33-2)21(25(13-16)34-3)14-23(26(29)30)28-27(31)35-15-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)22/h4-13,22-23H,14-15H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyBQLAPNMYDASRAK-UHFFFAOYSA-N
XLogP4.25
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882294
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954
3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882305
(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 172894275
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881858
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170882373
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
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
CID 177277599

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid (CID 170881733) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid is COc1cc(OC)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid?
The InChIKey is BQLAPNMYDASRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7/c1-32-16-12-24(33-2)21(25(13-16)34-3)14-23(26(29)30)28-27(31)35-15-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)22/h4-13,22-23H,14-15H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid has a molecular weight of 477.51 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 170881733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).