(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid

C25H23NO4 — CID 2761539

IUPAC(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid
SMILESO=C(O)C[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23NO4/c27-24(28)15-18(14-17-8-2-1-3-9-17)26-25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23H,14-16H2,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeyDQNUGHJJKNFCND-SFHVURJKSA-N
MW401.46 g/mol
LogP4.61
Rot. Bonds7

About (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid (PubChem CID 2761539) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid
PubChem CID2761539
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid
SMILESO=C(O)C[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23NO4/c27-24(28)15-18(14-17-8-2-1-3-9-17)26-25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23H,14-16H2,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeyDQNUGHJJKNFCND-SFHVURJKSA-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 (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid?
The IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid (CID 2761539) is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid.
What is the SMILES notation for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid?
The canonical SMILES for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid is O=C(O)C[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid?
The InChIKey is DQNUGHJJKNFCND-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23NO4/c27-24(28)15-18(14-17-8-2-1-3-9-17)26-25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23H,14-16H2,(H,26,29)(H,27,28)/t18-/m0/s1.
What are the key properties of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid?
(3S)-3-(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 (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 2761539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).