(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid

C25H23NO4 — CID 2761467

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid
SMILESO=C(N[C@@H](CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23NO4/c27-24(28)23(15-14-17-8-2-1-3-9-17)26-25(29)30-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,26,29)(H,27,28)/t23-/m0/s1
InChIKeyCIHPCIUGLIZADU-QHCPKHFHSA-N
MW401.46 g/mol
LogP4.61
Rot. Bonds7

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid (PubChem CID 2761467) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid
PubChem CID2761467
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid
SMILESO=C(N[C@@H](CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23NO4/c27-24(28)23(15-14-17-8-2-1-3-9-17)26-25(29)30-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,26,29)(H,27,28)/t23-/m0/s1
InChIKeyCIHPCIUGLIZADU-QHCPKHFHSA-N
XLogP4.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid (CID 2761467) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid is O=C(N[C@@H](CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid?
The InChIKey is CIHPCIUGLIZADU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23NO4/c27-24(28)23(15-14-17-8-2-1-3-9-17)26-25(29)30-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,26,29)(H,27,28)/t23-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid has a molecular weight of 401.46 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 2761467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).