(5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid

C18H32FNO6 — CID 86678430

IUPAC(5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(CCCF)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32FNO6/c1-17(2,3)25-15(23)13(20-16(24)26-18(4,5)6)10-9-12(14(21)22)8-7-11-19/h12-13H,7-11H2,1-6H3,(H,20,24)(H,21,22)/t12?,13-/m0/s1
InChIKeyMGBLYDZYHGBHTF-ABLWVSNPSA-N
MW377.45 g/mol
LogP3.45
Rot. Bonds9

About (5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid

(5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid (PubChem CID 86678430) has the molecular formula C18H32FNO6 and a molecular weight of 377.45 g/mol. Its IUPAC name is (5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
PubChem CID86678430
Molecular FormulaC18H32FNO6
Molecular Weight377.45 g/mol
Exact Mass377.22
IUPAC Name(5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(CCCF)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32FNO6/c1-17(2,3)25-15(23)13(20-16(24)26-18(4,5)6)10-9-12(14(21)22)8-7-11-19/h12-13H,7-11H2,1-6H3,(H,20,24)(H,21,22)/t12?,13-/m0/s1
InChIKeyMGBLYDZYHGBHTF-ABLWVSNPSA-N
XLogP3.45
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid?
The IUPAC name of (5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid (CID 86678430) is (5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid.
What is the SMILES notation for (5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid?
The canonical SMILES for (5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC(CCCF)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid?
The InChIKey is MGBLYDZYHGBHTF-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H32FNO6/c1-17(2,3)25-15(23)13(20-16(24)26-18(4,5)6)10-9-12(14(21)22)8-7-11-19/h12-13H,7-11H2,1-6H3,(H,20,24)(H,21,22)/t12?,13-/m0/s1.
What are the key properties of (5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid?
(5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid has a molecular weight of 377.45 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3-fluoropropyl)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid is sourced from PubChem (CID 86678430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).