2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid

C13H22N2O5 — CID 10779565

IUPAC2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C13H22N2O5/c1-13(2,3)20-12(19)14-9-6-4-5-7-15(11(9)18)8-10(16)17/h9H,4-8H2,1-3H3,(H,14,19)(H,16,17)/t9-/m1/s1
InChIKeyJABSORAZQPYNMZ-SECBINFHSA-N
MW286.33 g/mol
LogP0.98
Rot. Bonds3

About 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid

2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid (PubChem CID 10779565) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
PubChem CID10779565
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C13H22N2O5/c1-13(2,3)20-12(19)14-9-6-4-5-7-15(11(9)18)8-10(16)17/h9H,4-8H2,1-3H3,(H,14,19)(H,16,17)/t9-/m1/s1
InChIKeyJABSORAZQPYNMZ-SECBINFHSA-N
XLogP0.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid (CID 10779565) is 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid is CC(C)(C)OC(=O)N[C@@H]1CCCCN(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid?
The InChIKey is JABSORAZQPYNMZ-SECBINFHSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-13(2,3)20-12(19)14-9-6-4-5-7-15(11(9)18)8-10(16)17/h9H,4-8H2,1-3H3,(H,14,19)(H,16,17)/t9-/m1/s1.
What are the key properties of 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid?
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid has a molecular weight of 286.33 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 10779565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).