[(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride

C15H29ClN2O6 — CID 10809078

IUPAC[(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride
SMILESCCOC(=O)CCC(NCCC[C@H]([NH3+])C(=O)OC)C(=O)OCC.[Cl-]
InChIInChI=1S/C15H28N2O6.ClH/c1-4-22-13(18)9-8-12(15(20)23-5-2)17-10-6-7-11(16)14(19)21-3;/h11-12,17H,4-10,16H2,1-3H3;1H/t11-,12?;/m0./s1
InChIKeyCKSXONXQDREXAJ-YLIVSKOQSA-N
MW368.86 g/mol
LogP-3.58
Rot. Bonds12

About [(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride

[(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride (PubChem CID 10809078) has the molecular formula C15H29ClN2O6 and a molecular weight of 368.86 g/mol. Its IUPAC name is [(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride
PubChem CID10809078
Molecular FormulaC15H29ClN2O6
Molecular Weight368.86 g/mol
Exact Mass368.17
IUPAC Name[(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride
SMILESCCOC(=O)CCC(NCCC[C@H]([NH3+])C(=O)OC)C(=O)OCC.[Cl-]
InChIInChI=1S/C15H28N2O6.ClH/c1-4-22-13(18)9-8-12(15(20)23-5-2)17-10-6-7-11(16)14(19)21-3;/h11-12,17H,4-10,16H2,1-3H3;1H/t11-,12?;/m0./s1
InChIKeyCKSXONXQDREXAJ-YLIVSKOQSA-N
XLogP-3.58
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 5-3.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192
[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride
CID 10922646
[(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide
CID 10527217
(6-azaniumyl-1,7-dimethoxy-1,7-dioxoheptan-2-yl)azanium
CID 59280329
4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322
2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid
CID 103252920
diethyl (2S)-2-methylpentanedioate
CID 89120789
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
dioctadecanoyl 2-(pentylamino)pentanedioate
CID 87759401
ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate
CID 106237052

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride?
The IUPAC name of [(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride (CID 10809078) is [(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride is CCOC(=O)CCC(NCCC[C@H]([NH3+])C(=O)OC)C(=O)OCC.[Cl-].
What is the InChIKey of [(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride?
The InChIKey is CKSXONXQDREXAJ-YLIVSKOQSA-N. The full InChI is InChI=1S/C15H28N2O6.ClH/c1-4-22-13(18)9-8-12(15(20)23-5-2)17-10-6-7-11(16)14(19)21-3;/h11-12,17H,4-10,16H2,1-3H3;1H/t11-,12?;/m0./s1.
What are the key properties of [(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride?
[(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride has a molecular weight of 368.86 g/mol, XLogP of -3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride is sourced from PubChem (CID 10809078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).