2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid

C25H23NO4 — CID 78063599

IUPAC2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23NO4/c1-17(24(27)28)26(15-18-9-3-2-4-10-18)25(29)30-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h2-14,17,23H,15-16H2,1H3,(H,27,28)
InChIKeyQFVKHZGPQOFFBR-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.91
Rot. Bonds6

About 2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid

2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid (PubChem CID 78063599) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
PubChem CID78063599
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23NO4/c1-17(24(27)28)26(15-18-9-3-2-4-10-18)25(29)30-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h2-14,17,23H,15-16H2,1H3,(H,27,28)
InChIKeyQFVKHZGPQOFFBR-UHFFFAOYSA-N
XLogP4.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165470059
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-ynyl)amino]propanoic acid
CID 175834362
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
CID 57345952
(2S)-2-[but-3-enyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 101472073
2-[9H-fluoren-9-ylmethoxycarbonyl(methoxycarbonyl)amino]propanoic acid
CID 174989747
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(pent-4-ynyl)amino]propanoic acid
CID 170987921
(2S)-2-[cyclobutyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 69233050
2-[dicyclopropylmethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 102482416
2-[cyclopentyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 57367840
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
The IUPAC name of 2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid (CID 78063599) is 2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
The InChIKey is QFVKHZGPQOFFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-17(24(27)28)26(15-18-9-3-2-4-10-18)25(29)30-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h2-14,17,23H,15-16H2,1H3,(H,27,28).
What are the key properties of 2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid has a molecular weight of 401.46 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 78063599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).