(2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid

C16H23N3O5 — CID 54467254

IUPAC(2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid
SMILESCC(=NCOC(=O)c1ccccc1)NCCCC[C@H](N)C(=O)OO
InChIInChI=1S/C16H23N3O5/c1-12(18-10-6-5-9-14(17)16(21)24-22)19-11-23-15(20)13-7-3-2-4-8-13/h2-4,7-8,14,22H,5-6,9-11,17H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyXFUJYPDGMQRNPE-AWEZNQCLSA-N
MW337.38 g/mol
LogP1.32
Rot. Bonds9

About (2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid

(2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid (PubChem CID 54467254) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid
PubChem CID54467254
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name(2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid
SMILESCC(=NCOC(=O)c1ccccc1)NCCCC[C@H](N)C(=O)OO
InChIInChI=1S/C16H23N3O5/c1-12(18-10-6-5-9-14(17)16(21)24-22)19-11-23-15(20)13-7-3-2-4-8-13/h2-4,7-8,14,22H,5-6,9-11,17H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyXFUJYPDGMQRNPE-AWEZNQCLSA-N
XLogP1.32
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid?
The IUPAC name of (2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid (CID 54467254) is (2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid?
The canonical SMILES for (2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid is CC(=NCOC(=O)c1ccccc1)NCCCC[C@H](N)C(=O)OO.
What is the InChIKey of (2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid?
The InChIKey is XFUJYPDGMQRNPE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-12(18-10-6-5-9-14(17)16(21)24-22)19-11-23-15(20)13-7-3-2-4-8-13/h2-4,7-8,14,22H,5-6,9-11,17H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid?
(2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid has a molecular weight of 337.38 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]hexaneperoxoic acid is sourced from PubChem (CID 54467254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).