3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H25NO4 — CID 103667898

IUPAC3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1ccc(C)c(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H25NO4/c1-16-11-12-17(2)22(13-16)24(14-25(28)29)27-26(30)31-15-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-13,23-24H,14-15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyZEVSOOUWFUDTKD-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.36
Rot. Bonds6

About 3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 103667898) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID103667898
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1ccc(C)c(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H25NO4/c1-16-11-12-17(2)22(13-16)24(14-25(28)29)27-26(30)31-15-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-13,23-24H,14-15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyZEVSOOUWFUDTKD-UHFFFAOYSA-N
XLogP5.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 103840616
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 103840527
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 7023335
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 22831633
(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840531
(3R)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667853
(3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667821
(3R)-3-(2,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840612
3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667878
9H-fluoren-9-ylmethyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833729
(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103893242
3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309351

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 103667898) is 3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1ccc(C)c(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is ZEVSOOUWFUDTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-16-11-12-17(2)22(13-16)24(14-25(28)29)27-26(30)31-15-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-13,23-24H,14-15H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 415.49 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103667898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).