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

C26H25NO4 — CID 73013289

IUPAC(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1cccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1C
InChIInChI=1S/C26H25NO4/c1-16-8-7-9-18(17(16)2)14-24(25(28)29)27-26(30)31-15-23-21-12-5-3-10-19(21)20-11-4-6-13-22(20)23/h3-13,23-24H,14-15H2,1-2H3,(H,27,30)(H,28,29)/t24-/m0/s1
InChIKeyDGFWPHOIYSZHRN-DEOSSOPVSA-N
MW415.49 g/mol
LogP4.84
Rot. Bonds6

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

(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 73013289) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID73013289
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1cccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1C
InChIInChI=1S/C26H25NO4/c1-16-8-7-9-18(17(16)2)14-24(25(28)29)27-26(30)31-15-23-21-12-5-3-10-19(21)20-11-4-6-13-22(20)23/h3-13,23-24H,14-15H2,1-2H3,(H,27,30)(H,28,29)/t24-/m0/s1
InChIKeyDGFWPHOIYSZHRN-DEOSSOPVSA-N
XLogP4.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid
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3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314
3-[2-(dimethylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-propan-2-ylphenyl)propanoic acid
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(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
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(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
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2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 155892767
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid
CID 170882455
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 73013289) is (2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1cccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1C.
What is the InChIKey of (2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is DGFWPHOIYSZHRN-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25NO4/c1-16-8-7-9-18(17(16)2)14-24(25(28)29)27-26(30)31-15-23-21-12-5-3-10-19(21)20-11-4-6-13-22(20)23/h3-13,23-24H,14-15H2,1-2H3,(H,27,30)(H,28,29)/t24-/m0/s1.
What are the key properties of (2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 415.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 73013289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).