(3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid

C12H21NO6 — CID 102586937

IUPAC(3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
SMILESCOC(=O)CC[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO6/c1-12(2,3)19-11(17)13-8(7-9(14)15)5-6-10(16)18-4/h8H,5-7H2,1-4H3,(H,13,17)(H,14,15)/t8-/m1/s1
InChIKeyBQRPQYGOOWCDMZ-MRVPVSSYSA-N
MW275.30 g/mol
LogP1.31
Rot. Bonds6

About (3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid

(3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid (PubChem CID 102586937) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is (3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
PubChem CID102586937
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name(3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
SMILESCOC(=O)CC[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO6/c1-12(2,3)19-11(17)13-8(7-9(14)15)5-6-10(16)18-4/h8H,5-7H2,1-4H3,(H,13,17)(H,14,15)/t8-/m1/s1
InChIKeyBQRPQYGOOWCDMZ-MRVPVSSYSA-N
XLogP1.31
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid?
The IUPAC name of (3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid (CID 102586937) is (3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid.
What is the SMILES notation for (3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid?
The canonical SMILES for (3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid is COC(=O)CC[C@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid?
The InChIKey is BQRPQYGOOWCDMZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-12(2,3)19-11(17)13-8(7-9(14)15)5-6-10(16)18-4/h8H,5-7H2,1-4H3,(H,13,17)(H,14,15)/t8-/m1/s1.
What are the key properties of (3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid?
(3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid is sourced from PubChem (CID 102586937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).