2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid

C23H26FNO5 — CID 71461374

IUPAC2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid
SMILESCCCC(=O)N(Cc1ccc(-c2ccc(F)cc2C(=O)O)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C23H26FNO5/c1-4-5-20(26)25(21(14(2)3)23(29)30)13-15-6-8-16(9-7-15)18-11-10-17(24)12-19(18)22(27)28/h6-12,14,21H,4-5,13H2,1-3H3,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyDLQWLXQFGRCVAY-NRFANRHFSA-N
MW415.46 g/mol
LogP4.43
Rot. Bonds9

About 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid

2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid (PubChem CID 71461374) has the molecular formula C23H26FNO5 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid
PubChem CID71461374
Molecular FormulaC23H26FNO5
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid
SMILESCCCC(=O)N(Cc1ccc(-c2ccc(F)cc2C(=O)O)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C23H26FNO5/c1-4-5-20(26)25(21(14(2)3)23(29)30)13-15-6-8-16(9-7-15)18-11-10-17(24)12-19(18)22(27)28/h6-12,14,21H,4-5,13H2,1-3H3,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyDLQWLXQFGRCVAY-NRFANRHFSA-N
XLogP4.43
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid (CID 71461374) is 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid is CCCC(=O)N(Cc1ccc(-c2ccc(F)cc2C(=O)O)cc1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid?
The InChIKey is DLQWLXQFGRCVAY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26FNO5/c1-4-5-20(26)25(21(14(2)3)23(29)30)13-15-6-8-16(9-7-15)18-11-10-17(24)12-19(18)22(27)28/h6-12,14,21H,4-5,13H2,1-3H3,(H,27,28)(H,29,30)/t21-/m0/s1.
What are the key properties of 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid?
2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid has a molecular weight of 415.46 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 71461374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).