5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid

C22H33FN2O6 — CID 155707073

IUPAC5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(N)=O)COCc1ccc(CCCCC(=O)O)c(F)c1
InChIInChI=1S/C22H33FN2O6/c1-22(2,3)31-21(29)25-17(10-11-19(24)26)14-30-13-15-8-9-16(18(23)12-15)6-4-5-7-20(27)28/h8-9,12,17H,4-7,10-11,13-14H2,1-3H3,(H2,24,26)(H,25,29)(H,27,28)
InChIKeyRVFQWCHCYACKJD-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.30
Rot. Bonds13

About 5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid

5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid (PubChem CID 155707073) has the molecular formula C22H33FN2O6 and a molecular weight of 440.51 g/mol. Its IUPAC name is 5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid
PubChem CID155707073
Molecular FormulaC22H33FN2O6
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Name5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(N)=O)COCc1ccc(CCCCC(=O)O)c(F)c1
InChIInChI=1S/C22H33FN2O6/c1-22(2,3)31-21(29)25-17(10-11-19(24)26)14-30-13-15-8-9-16(18(23)12-15)6-4-5-7-20(27)28/h8-9,12,17H,4-7,10-11,13-14H2,1-3H3,(H2,24,26)(H,25,29)(H,27,28)
InChIKeyRVFQWCHCYACKJD-UHFFFAOYSA-N
XLogP3.30
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid?
The IUPAC name of 5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid (CID 155707073) is 5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid?
The canonical SMILES for 5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid is CC(C)(C)OC(=O)NC(CCC(N)=O)COCc1ccc(CCCCC(=O)O)c(F)c1.
What is the InChIKey of 5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid?
The InChIKey is RVFQWCHCYACKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O6/c1-22(2,3)31-21(29)25-17(10-11-19(24)26)14-30-13-15-8-9-16(18(23)12-15)6-4-5-7-20(27)28/h8-9,12,17H,4-7,10-11,13-14H2,1-3H3,(H2,24,26)(H,25,29)(H,27,28).
What are the key properties of 5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid?
5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid has a molecular weight of 440.51 g/mol, XLogP of 3.30, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]methyl]-2-fluorophenyl]pentanoic acid is sourced from PubChem (CID 155707073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).