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

C25H23NO5 — CID 57375613

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H23NO5/c1-30-23-13-7-2-8-16(23)14-22(24(27)28)26-25(29)31-15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h2-13,21-22H,14-15H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyCBCSNZJHURMDMO-QFIPXVFZSA-N
MW417.46 g/mol
LogP4.23
Rot. Bonds7

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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxyphenyl)propanoic acid (PubChem CID 57375613) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxyphenyl)propanoic acid
PubChem CID57375613
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H23NO5/c1-30-23-13-7-2-8-16(23)14-22(24(27)28)26-25(29)31-15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h2-13,21-22H,14-15H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyCBCSNZJHURMDMO-QFIPXVFZSA-N
XLogP4.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxyphenyl)propanoic acid (CID 57375613) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is CBCSNZJHURMDMO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23NO5/c1-30-23-13-7-2-8-16(23)14-22(24(27)28)26-25(29)31-15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h2-13,21-22H,14-15H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxyphenyl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 417.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 57375613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).