(5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid

C14H24FNO6 — CID 88941605

IUPAC(5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(CCCF)C(=O)O)C(=O)O
InChIInChI=1S/C14H24FNO6/c1-14(2,3)22-13(21)16-10(12(19)20)7-6-9(11(17)18)5-4-8-15/h9-10H,4-8H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)/t9?,10-/m0/s1
InChIKeyRXOGHOMXNJVOGD-AXDSSHIGSA-N
MW321.35 g/mol
LogP2.19
Rot. Bonds9

About (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid

(5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid (PubChem CID 88941605) has the molecular formula C14H24FNO6 and a molecular weight of 321.35 g/mol. Its IUPAC name is (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid.

Molecular Properties

Compound Name(5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid
PubChem CID88941605
Molecular FormulaC14H24FNO6
Molecular Weight321.35 g/mol
Exact Mass321.16
IUPAC Name(5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(CCCF)C(=O)O)C(=O)O
InChIInChI=1S/C14H24FNO6/c1-14(2,3)22-13(21)16-10(12(19)20)7-6-9(11(17)18)5-4-8-15/h9-10H,4-8H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)/t9?,10-/m0/s1
InChIKeyRXOGHOMXNJVOGD-AXDSSHIGSA-N
XLogP2.19
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid?
The IUPAC name of (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid (CID 88941605) is (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid.
What is the SMILES notation for (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid?
The canonical SMILES for (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid is CC(C)(C)OC(=O)N[C@@H](CCC(CCCF)C(=O)O)C(=O)O.
What is the InChIKey of (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid?
The InChIKey is RXOGHOMXNJVOGD-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H24FNO6/c1-14(2,3)22-13(21)16-10(12(19)20)7-6-9(11(17)18)5-4-8-15/h9-10H,4-8H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)/t9?,10-/m0/s1.
What are the key properties of (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid?
(5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid has a molecular weight of 321.35 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid is sourced from PubChem (CID 88941605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).