3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid

C25H22FNO4 — CID 165469984

IUPAC3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO4/c26-18-7-5-6-17(14-18)15-27(13-12-24(28)29)25(30)31-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-11,14,23H,12-13,15-16H2,(H,28,29)
InChIKeyKMYXMBRLAWVMQF-UHFFFAOYSA-N
MW419.45 g/mol
LogP5.05
Rot. Bonds7

About 3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid

3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 165469984) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is 3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid
PubChem CID165469984
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO4/c26-18-7-5-6-17(14-18)15-27(13-12-24(28)29)25(30)31-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-11,14,23H,12-13,15-16H2,(H,28,29)
InChIKeyKMYXMBRLAWVMQF-UHFFFAOYSA-N
XLogP5.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165479101
(4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid
CID 67335091
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid
CID 177277665
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-fluorophenyl)butanoic acid
CID 53445004
2-[2-(3,4-difluorophenyl)ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 177277839
CID 155889976
CID 155889976
2-[9H-fluoren-9-ylmethoxycarbonyl(2-phenylmethoxyethyl)amino]acetic acid
CID 101481949
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate
CID 155695392
3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid
CID 71106297
3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
CID 165460082
9H-fluoren-9-ylmethyl N-[3-[(3-fluorophenyl)methoxy]propyl]carbamate
CID 166735627
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599

Frequently Asked Questions

What is the IUPAC name of 3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid (CID 165469984) is 3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1cccc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is KMYXMBRLAWVMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4/c26-18-7-5-6-17(14-18)15-27(13-12-24(28)29)25(30)31-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-11,14,23H,12-13,15-16H2,(H,28,29).
What are the key properties of 3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid?
3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 419.45 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 165469984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).