5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

C26H23ClFNO4 — CID 104928598

IUPAC5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CCC(Cc1cc(F)cc(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23ClFNO4/c27-17-11-16(12-18(28)14-17)13-19(9-10-25(30)31)29-26(32)33-15-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-8,11-12,14,19,24H,9-10,13,15H2,(H,29,32)(H,30,31)
InChIKeyYLMBQOYJNMRPNS-UHFFFAOYSA-N
MW467.92 g/mol
LogP5.79
Rot. Bonds8

About 5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (PubChem CID 104928598) has the molecular formula C26H23ClFNO4 and a molecular weight of 467.92 g/mol. Its IUPAC name is 5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
PubChem CID104928598
Molecular FormulaC26H23ClFNO4
Molecular Weight467.92 g/mol
Exact Mass467.13
IUPAC Name5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CCC(Cc1cc(F)cc(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23ClFNO4/c27-17-11-16(12-18(28)14-17)13-19(9-10-25(30)31)29-26(32)33-15-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-8,11-12,14,19,24H,9-10,13,15H2,(H,29,32)(H,30,31)
InChIKeyYLMBQOYJNMRPNS-UHFFFAOYSA-N
XLogP5.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.92
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 22629894
5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 103714200
5-(5-chloro-1,3-thiazol-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 107125496
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013
5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 102844380
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate
CID 7010392
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid
CID 2756075
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylcyclohexyl)pentanoic acid
CID 103695951
(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 172894275
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 2761612
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (CID 104928598) is 5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is O=C(O)CCC(Cc1cc(F)cc(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The InChIKey is YLMBQOYJNMRPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO4/c27-17-11-16(12-18(28)14-17)13-19(9-10-25(30)31)29-26(32)33-15-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-8,11-12,14,19,24H,9-10,13,15H2,(H,29,32)(H,30,31).
What are the key properties of 5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid has a molecular weight of 467.92 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 104928598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).