[(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide

C16H29BrN2O7 — CID 10527217

IUPAC[(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide
SMILESCCOC(=O)CC[C@H]([15NH]C(=O)CC[C@H]([15NH3+])C(=O)OCC)C(=O)OCC.[Br-]
InChIInChI=1S/C16H28N2O7.BrH/c1-4-23-14(20)10-8-12(16(22)25-6-3)18-13(19)9-7-11(17)15(21)24-5-2;/h11-12H,4-10,17H2,1-3H3,(H,18,19);1H/t11-,12-;/m0./s1/i17+1,18+1;
InChIKeyUJZGEUZOXUDCKF-QGYBJXLGSA-N
MW443.31 g/mol
LogP-3.66
Rot. Bonds12

About [(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide

[(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide (PubChem CID 10527217) has the molecular formula C16H29BrN2O7 and a molecular weight of 443.31 g/mol. Its IUPAC name is [(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide.

Molecular Properties

Compound Name[(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide
PubChem CID10527217
Molecular FormulaC16H29BrN2O7
Molecular Weight443.31 g/mol
Exact Mass442.11
IUPAC Name[(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide
SMILESCCOC(=O)CC[C@H]([15NH]C(=O)CC[C@H]([15NH3+])C(=O)OCC)C(=O)OCC.[Br-]
InChIInChI=1S/C16H28N2O7.BrH/c1-4-23-14(20)10-8-12(16(22)25-6-3)18-13(19)9-7-11(17)15(21)24-5-2;/h11-12H,4-10,17H2,1-3H3,(H,18,19);1H/t11-,12-;/m0./s1/i17+1,18+1;
InChIKeyUJZGEUZOXUDCKF-QGYBJXLGSA-N
XLogP-3.66
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 5-3.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride
CID 10922646
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
[(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
diethyl (2S)-2-methylpentanedioate
CID 89120789
diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate
CID 95771967
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
[(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride
CID 10809078
diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate
CID 45355295
ethyl 2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoate
CID 72570963
diethyl (2R)-2-[[(2R)-2-amino-5-methoxy-5-oxopentanoyl]amino]pentanedioate
CID 137495952

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide?
The IUPAC name of [(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) is [(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide.
What is the SMILES notation for [(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide?
The canonical SMILES for [(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide is CCOC(=O)CC[C@H]([15NH]C(=O)CC[C@H]([15NH3+])C(=O)OCC)C(=O)OCC.[Br-].
What is the InChIKey of [(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide?
The InChIKey is UJZGEUZOXUDCKF-QGYBJXLGSA-N. The full InChI is InChI=1S/C16H28N2O7.BrH/c1-4-23-14(20)10-8-12(16(22)25-6-3)18-13(19)9-7-11(17)15(21)24-5-2;/h11-12H,4-10,17H2,1-3H3,(H,18,19);1H/t11-,12-;/m0./s1/i17+1,18+1;.
What are the key properties of [(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide?
[(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide has a molecular weight of 443.31 g/mol, XLogP of -3.66, 12 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-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide is sourced from PubChem (CID 10527217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).