[(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate

C18H26N2O3 — CID 91189158

IUPAC[(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)ON1C(=O)[C@H](N)CCC[C@@H]1c1ccccc1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)12-16(21)23-20-15(13-8-5-4-6-9-13)11-7-10-14(19)17(20)22/h4-6,8-9,14-15H,7,10-12,19H2,1-3H3/t14-,15-/m1/s1
InChIKeyZTDZSJVDGUJFOT-HUUCEWRRSA-N
MW318.42 g/mol
LogP2.96
Rot. Bonds3

About [(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate

[(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate (PubChem CID 91189158) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is [(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate
PubChem CID91189158
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name[(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)ON1C(=O)[C@H](N)CCC[C@@H]1c1ccccc1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)12-16(21)23-20-15(13-8-5-4-6-9-13)11-7-10-14(19)17(20)22/h4-6,8-9,14-15H,7,10-12,19H2,1-3H3/t14-,15-/m1/s1
InChIKeyZTDZSJVDGUJFOT-HUUCEWRRSA-N
XLogP2.96
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate?
The IUPAC name of [(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate (CID 91189158) is [(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)ON1C(=O)[C@H](N)CCC[C@@H]1c1ccccc1.
What is the InChIKey of [(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate?
The InChIKey is ZTDZSJVDGUJFOT-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,3)12-16(21)23-20-15(13-8-5-4-6-9-13)11-7-10-14(19)17(20)22/h4-6,8-9,14-15H,7,10-12,19H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of [(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate?
[(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate has a molecular weight of 318.42 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7R)-3-amino-2-oxo-7-phenylazepan-1-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 91189158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).