[(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride

C21H27ClN2O4 — CID 22852

IUPAC[(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](CCCCNOC(=O)Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O4.ClH/c22-19(21(25)26-16-18-11-5-2-6-12-18)13-7-8-14-23-27-20(24)15-17-9-3-1-4-10-17;/h1-6,9-12,19,23H,7-8,13-16,22H2;1H/t19-;/m0./s1
InChIKeyNWSFLBWTZZJOAF-FYZYNONXSA-N
MW406.91 g/mol
LogP-1.19
Rot. Bonds11

About [(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride

[(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride (PubChem CID 22852) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is [(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride
PubChem CID22852
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name[(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](CCCCNOC(=O)Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O4.ClH/c22-19(21(25)26-16-18-11-5-2-6-12-18)13-7-8-14-23-27-20(24)15-17-9-3-1-4-10-17;/h1-6,9-12,19,23H,7-8,13-16,22H2;1H/t19-;/m0./s1
InChIKeyNWSFLBWTZZJOAF-FYZYNONXSA-N
XLogP-1.19
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-Dibenzyl 2-aminopentanedioate hydrochloride
CID 199613
L-Phenylalanine, phenylmethyl ester, hydrochloride (1:1)
CID 12636208
prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 11121331
Benzyl 2-amino-4-methylpentanoate
CID 102682
(S)-Dibenzyl 2-aminosuccinate
CID 2808532
phenylalanine O-benzyl ester
CID 102533
benzyl (2S)-2-amino-4-methylpentanoate hydrochloride
CID 12928659
Benzyl 3-phenyl-L-alaninate hydrochloride
CID 11140855
Benzyl 2-amino-3-(benzyloxy)propanoate hydrochloride
CID 14104115
1,5-Dibenzyl 2-aminopentanedioate hydrochloride
CID 21696699
Prop-2-enyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 13968704
Dibenzyl 2-aminopentanedioate
CID 199614

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride?
The IUPAC name of [(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride (CID 22852) is [(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride is [Cl-].[NH3+][C@@H](CCCCNOC(=O)Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride?
The InChIKey is NWSFLBWTZZJOAF-FYZYNONXSA-N. The full InChI is InChI=1S/C21H26N2O4.ClH/c22-19(21(25)26-16-18-11-5-2-6-12-18)13-7-8-14-23-27-20(24)15-17-9-3-1-4-10-17;/h1-6,9-12,19,23H,7-8,13-16,22H2;1H/t19-;/m0./s1.
What are the key properties of [(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride?
[(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride has a molecular weight of 406.91 g/mol, XLogP of -1.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium chloride is sourced from PubChem (CID 22852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).