amino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate

C20H29N3O4 — CID 142113421

IUPACamino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate
SMILESNOC(=O)N1CCCCC[C@@H]1C/C=C/CC(N)C(=O)OCc1ccccc1
InChIInChI=1S/C20H29N3O4/c21-18(19(24)26-15-16-9-3-1-4-10-16)13-7-6-12-17-11-5-2-8-14-23(17)20(25)27-22/h1,3-4,6-7,9-10,17-18H,2,5,8,11-15,21-22H2/b7-6+/t17-,18?/m1/s1
InChIKeyZXCKYNXWJLGDKS-MYLUPBJYSA-N
MW375.47 g/mol
LogP2.65
Rot. Bonds7

About amino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate

amino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate (PubChem CID 142113421) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is amino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate.

Molecular Properties

Compound Nameamino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate
PubChem CID142113421
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nameamino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate
SMILESNOC(=O)N1CCCCC[C@@H]1C/C=C/CC(N)C(=O)OCc1ccccc1
InChIInChI=1S/C20H29N3O4/c21-18(19(24)26-15-16-9-3-1-4-10-16)13-7-6-12-17-11-5-2-8-14-23(17)20(25)27-22/h1,3-4,6-7,9-10,17-18H,2,5,8,11-15,21-22H2/b7-6+/t17-,18?/m1/s1
InChIKeyZXCKYNXWJLGDKS-MYLUPBJYSA-N
XLogP2.65
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 171314813
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CID 101038867
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate
CID 165454151
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 96552658
benzyl 2-[(2-aminopropanoylamino)methyl]piperidine-1-carboxylate
CID 77143732
2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid
CID 66564501
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274

Frequently Asked Questions

What is the IUPAC name of amino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate?
The IUPAC name of amino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate (CID 142113421) is amino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate.
What is the SMILES notation for amino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate?
The canonical SMILES for amino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate is NOC(=O)N1CCCCC[C@@H]1C/C=C/CC(N)C(=O)OCc1ccccc1.
What is the InChIKey of amino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate?
The InChIKey is ZXCKYNXWJLGDKS-MYLUPBJYSA-N. The full InChI is InChI=1S/C20H29N3O4/c21-18(19(24)26-15-16-9-3-1-4-10-16)13-7-6-12-17-11-5-2-8-14-23(17)20(25)27-22/h1,3-4,6-7,9-10,17-18H,2,5,8,11-15,21-22H2/b7-6+/t17-,18?/m1/s1.
What are the key properties of amino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate?
amino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate is sourced from PubChem (CID 142113421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).