2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

C24H30FNO5 — CID 19037409

IUPAC2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C24H30FNO5/c1-24(2,3)31-23(30)26-20(14-16-8-5-4-6-9-16)21(27)15-18(22(28)29)12-17-10-7-11-19(25)13-17/h4-11,13,18,20-21,27H,12,14-15H2,1-3H3,(H,26,30)(H,28,29)
InChIKeySMGZQTQPIILURB-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.96
Rot. Bonds9

About 2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (PubChem CID 19037409) has the molecular formula C24H30FNO5 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
PubChem CID19037409
Molecular FormulaC24H30FNO5
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C24H30FNO5/c1-24(2,3)31-23(30)26-20(14-16-8-5-4-6-9-16)21(27)15-18(22(28)29)12-17-10-7-11-19(25)13-17/h4-11,13,18,20-21,27H,12,14-15H2,1-3H3,(H,26,30)(H,28,29)
InChIKeySMGZQTQPIILURB-UHFFFAOYSA-N
XLogP3.96
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (CID 19037409) is 2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The InChIKey is SMGZQTQPIILURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO5/c1-24(2,3)31-23(30)26-20(14-16-8-5-4-6-9-16)21(27)15-18(22(28)29)12-17-10-7-11-19(25)13-17/h4-11,13,18,20-21,27H,12,14-15H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid has a molecular weight of 431.50 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is sourced from PubChem (CID 19037409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).