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6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C17H25ClN2O4 — CID 175599070

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(CCCC(NC(=O)OC(C)(C)C)c1cc(Cl)ccn1)C(=O)O
InChIInChI=1S/C17H25ClN2O4/c1-11(15(21)22)6-5-7-13(14-10-12(18)8-9-19-14)20-16(23)24-17(2,3)4/h8-11,13H,5-7H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyDTNNIPBWPZFAQX-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.19
Rot. Bonds7

About 6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 175599070) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is 6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID175599070
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Name6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(CCCC(NC(=O)OC(C)(C)C)c1cc(Cl)ccn1)C(=O)O
InChIInChI=1S/C17H25ClN2O4/c1-11(15(21)22)6-5-7-13(14-10-12(18)8-9-19-14)20-16(23)24-17(2,3)4/h8-11,13H,5-7H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyDTNNIPBWPZFAQX-UHFFFAOYSA-N
XLogP4.19
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 175599070) is 6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(CCCC(NC(=O)OC(C)(C)C)c1cc(Cl)ccn1)C(=O)O.
What is the InChIKey of 6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is DTNNIPBWPZFAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O4/c1-11(15(21)22)6-5-7-13(14-10-12(18)8-9-19-14)20-16(23)24-17(2,3)4/h8-11,13H,5-7H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 356.85 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 175599070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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