3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H25NO6 — CID 22309351

IUPAC3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc(OC)cc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H25NO6/c1-31-17-11-16(12-18(13-17)32-2)24(14-25(28)29)27-26(30)33-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-13,23-24H,14-15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeySPQPUHLSWLGXSO-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.76
Rot. Bonds8

About 3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 22309351) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID22309351
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc(OC)cc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H25NO6/c1-31-17-11-16(12-18(13-17)32-2)24(14-25(28)29)27-26(30)33-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-13,23-24H,14-15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeySPQPUHLSWLGXSO-UHFFFAOYSA-N
XLogP4.76
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
(3R)-3-(3-chloro-4-methoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103690038
(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840536
(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840531
3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103841394
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylsulfanylphenyl)propanoic acid
CID 7158628
(3R)-3-[4-(diethoxymethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7158552
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-thiophen-3-ylpropanoic acid
CID 24902260
(3S)-3-(4-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7023397
(3S)-3-(4-chloro-3-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667934
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7158569

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 22309351) is 3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is COc1cc(OC)cc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is SPQPUHLSWLGXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-31-17-11-16(12-18(13-17)32-2)24(14-25(28)29)27-26(30)33-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-13,23-24H,14-15H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 447.49 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 22309351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).