(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid

C20H28FNO5 — CID 121230866

IUPAC(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C20H28FNO5/c1-12(2)17(22-19(26)27-20(3,4)5)16(23)11-14(18(24)25)10-13-6-8-15(21)9-7-13/h6-9,12,14,17H,10-11H2,1-5H3,(H,22,26)(H,24,25)/t14-,17+/m1/s1
InChIKeyLEHQDGMPPNTUIE-PBHICJAKSA-N
MW381.44 g/mol
LogP3.58
Rot. Bonds8

About (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid

(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid (PubChem CID 121230866) has the molecular formula C20H28FNO5 and a molecular weight of 381.44 g/mol. Its IUPAC name is (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid
PubChem CID121230866
Molecular FormulaC20H28FNO5
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Name(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C20H28FNO5/c1-12(2)17(22-19(26)27-20(3,4)5)16(23)11-14(18(24)25)10-13-6-8-15(21)9-7-13/h6-9,12,14,17H,10-11H2,1-5H3,(H,22,26)(H,24,25)/t14-,17+/m1/s1
InChIKeyLEHQDGMPPNTUIE-PBHICJAKSA-N
XLogP3.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid?
The IUPAC name of (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid (CID 121230866) is (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid.
What is the SMILES notation for (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid?
The canonical SMILES for (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid?
The InChIKey is LEHQDGMPPNTUIE-PBHICJAKSA-N. The full InChI is InChI=1S/C20H28FNO5/c1-12(2)17(22-19(26)27-20(3,4)5)16(23)11-14(18(24)25)10-13-6-8-15(21)9-7-13/h6-9,12,14,17H,10-11H2,1-5H3,(H,22,26)(H,24,25)/t14-,17+/m1/s1.
What are the key properties of (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid?
(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid has a molecular weight of 381.44 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid is sourced from PubChem (CID 121230866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).