[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride

C13H23ClN2O7 — CID 10570288

IUPAC[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride
SMILESCOC(=O)CC[C@H]([15NH]C(=O)CC[C@H]([15NH3+])C(=O)OC)C(=O)OC.[Cl-]
InChIInChI=1S/C13H22N2O7.ClH/c1-20-11(17)7-5-9(13(19)22-3)15-10(16)6-4-8(14)12(18)21-2;/h8-9H,4-7,14H2,1-3H3,(H,15,16);1H/t8-,9-;/m0./s1/i14+1,15+1;
InChIKeyLBMFSJNITLZICY-XHPKUYJQSA-N
MW356.77 g/mol
LogP-4.83
Rot. Bonds9

About [(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride

[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride (PubChem CID 10570288) has the molecular formula C13H23ClN2O7 and a molecular weight of 356.77 g/mol. Its IUPAC name is [(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride.

Molecular Properties

Compound Name[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride
PubChem CID10570288
Molecular FormulaC13H23ClN2O7
Molecular Weight356.77 g/mol
Exact Mass356.11
IUPAC Name[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride
SMILESCOC(=O)CC[C@H]([15NH]C(=O)CC[C@H]([15NH3+])C(=O)OC)C(=O)OC.[Cl-]
InChIInChI=1S/C13H22N2O7.ClH/c1-20-11(17)7-5-9(13(19)22-3)15-10(16)6-4-8(14)12(18)21-2;/h8-9H,4-7,14H2,1-3H3,(H,15,16);1H/t8-,9-;/m0./s1/i14+1,15+1;
InChIKeyLBMFSJNITLZICY-XHPKUYJQSA-N
XLogP-4.83
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 5-4.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride with MolForge

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Related Compounds

[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
dimethyl 2-(4-oxopentanoylamino)pentanedioate
CID 54470181
dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate
CID 59384171
[(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
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
dimethyl 2-(sulfanylamino)pentanedioate
CID 143531965
dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate
CID 10501837
methyl (2S)-2-[[(4S)-5-[[(2S)-1-[[(2R)-1-methoxy-1-oxopentan-2-yl]amino]-5-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-5-oxopentanoyl]amino]pentanoate
CID 59054841
(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate
CID 6998933
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
dimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate
CID 134845353

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride?
The IUPAC name of [(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride (CID 10570288) is [(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride.
What is the SMILES notation for [(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride?
The canonical SMILES for [(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride is COC(=O)CC[C@H]([15NH]C(=O)CC[C@H]([15NH3+])C(=O)OC)C(=O)OC.[Cl-].
What is the InChIKey of [(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride?
The InChIKey is LBMFSJNITLZICY-XHPKUYJQSA-N. The full InChI is InChI=1S/C13H22N2O7.ClH/c1-20-11(17)7-5-9(13(19)22-3)15-10(16)6-4-8(14)12(18)21-2;/h8-9H,4-7,14H2,1-3H3,(H,15,16);1H/t8-,9-;/m0./s1/i14+1,15+1;.
What are the key properties of [(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride?
[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride has a molecular weight of 356.77 g/mol, XLogP of -4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride is sourced from PubChem (CID 10570288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).