(Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid

C14H22FNO6 — CID 86678433

IUPAC(Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C/C=C(/CCCF)C(=O)O)C(=O)O
InChIInChI=1S/C14H22FNO6/c1-14(2,3)22-13(21)16-10(12(19)20)7-6-9(11(17)18)5-4-8-15/h6,10H,4-5,7-8H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)/b9-6-/t10-/m0/s1
InChIKeyQDNASCKEYRXYOD-MBACFSSFSA-N
MW319.33 g/mol
LogP2.12
Rot. Bonds8

About (Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid

(Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid (PubChem CID 86678433) has the molecular formula C14H22FNO6 and a molecular weight of 319.33 g/mol. Its IUPAC name is (Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid.

Molecular Properties

Compound Name(Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
PubChem CID86678433
Molecular FormulaC14H22FNO6
Molecular Weight319.33 g/mol
Exact Mass319.14
IUPAC Name(Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C/C=C(/CCCF)C(=O)O)C(=O)O
InChIInChI=1S/C14H22FNO6/c1-14(2,3)22-13(21)16-10(12(19)20)7-6-9(11(17)18)5-4-8-15/h6,10H,4-5,7-8H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)/b9-6-/t10-/m0/s1
InChIKeyQDNASCKEYRXYOD-MBACFSSFSA-N
XLogP2.12
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid?
The IUPAC name of (Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid (CID 86678433) is (Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid.
What is the SMILES notation for (Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid?
The canonical SMILES for (Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid is CC(C)(C)OC(=O)N[C@@H](C/C=C(/CCCF)C(=O)O)C(=O)O.
What is the InChIKey of (Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid?
The InChIKey is QDNASCKEYRXYOD-MBACFSSFSA-N. The full InChI is InChI=1S/C14H22FNO6/c1-14(2,3)22-13(21)16-10(12(19)20)7-6-9(11(17)18)5-4-8-15/h6,10H,4-5,7-8H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)/b9-6-/t10-/m0/s1.
What are the key properties of (Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid?
(Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid has a molecular weight of 319.33 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid is sourced from PubChem (CID 86678433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).