methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate

C16H22N2O3 — CID 156858154

IUPACmethyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate
SMILESCOC(=O)[C@@H](N)CCC(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)14(17)6-7-15(19)18-10-8-12-4-2-3-5-13(12)9-11-18/h2-5,14H,6-11,17H2,1H3/t14-/m0/s1
InChIKeyRNQSZXHMXAWTSK-AWEZNQCLSA-N
MW290.36 g/mol
LogP0.89
Rot. Bonds4

About methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate

methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate (PubChem CID 156858154) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate
PubChem CID156858154
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate
SMILESCOC(=O)[C@@H](N)CCC(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)14(17)6-7-15(19)18-10-8-12-4-2-3-5-13(12)9-11-18/h2-5,14H,6-11,17H2,1H3/t14-/m0/s1
InChIKeyRNQSZXHMXAWTSK-AWEZNQCLSA-N
XLogP0.89
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate?
The IUPAC name of methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate (CID 156858154) is methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate.
What is the SMILES notation for methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate?
The canonical SMILES for methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate is COC(=O)[C@@H](N)CCC(=O)N1CCc2ccccc2CC1.
What is the InChIKey of methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate?
The InChIKey is RNQSZXHMXAWTSK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-16(20)14(17)6-7-15(19)18-10-8-12-4-2-3-5-13(12)9-11-18/h2-5,14H,6-11,17H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate?
methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate has a molecular weight of 290.36 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate is sourced from PubChem (CID 156858154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).