bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate

C19H32N4O8 — CID 123467856

IUPACbis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate
SMILESNCCCC[C@H](N)C(=O)OC(=O)CCC(=O)C(=O)CC(=O)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C19H32N4O8/c20-9-3-1-5-12(22)18(28)30-16(26)8-7-14(24)15(25)11-17(27)31-19(29)13(23)6-2-4-10-21/h12-13H,1-11,20-23H2/t12-,13-/m0/s1
InChIKeyNIDNFELBOVQBSD-STQMWFEESA-N
MW444.49 g/mol
LogP-1.65
Rot. Bonds16

About bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate

bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate (PubChem CID 123467856) has the molecular formula C19H32N4O8 and a molecular weight of 444.49 g/mol. Its IUPAC name is bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate.

Molecular Properties

Compound Namebis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate
PubChem CID123467856
Molecular FormulaC19H32N4O8
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Namebis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate
SMILESNCCCC[C@H](N)C(=O)OC(=O)CCC(=O)C(=O)CC(=O)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C19H32N4O8/c20-9-3-1-5-12(22)18(28)30-16(26)8-7-14(24)15(25)11-17(27)31-19(29)13(23)6-2-4-10-21/h12-13H,1-11,20-23H2/t12-,13-/m0/s1
InChIKeyNIDNFELBOVQBSD-STQMWFEESA-N
XLogP-1.65
TPSA224.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-aminobutanoyl (2R)-2,5-diaminopentanoate
CID 174727380
CID 172722392
CID 172722392
(2-aminoacetyl) 2,8-diaminooctanoate
CID 56999097
(2-iodoacetyl) (2S)-2,6-diaminohexanoate
CID 87584112
[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride
CID 174780244
amino (2S)-2,6-diaminohexanoate
CID 18651785
[(2R)-2,5-diaminopentanoyl] hexanoate
CID 57208303
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate
CID 174847898
(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
CID 174743807
bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate
CID 174597733

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate?
The IUPAC name of bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate (CID 123467856) is bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate.
What is the SMILES notation for bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate?
The canonical SMILES for bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate is NCCCC[C@H](N)C(=O)OC(=O)CCC(=O)C(=O)CC(=O)OC(=O)[C@@H](N)CCCCN.
What is the InChIKey of bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate?
The InChIKey is NIDNFELBOVQBSD-STQMWFEESA-N. The full InChI is InChI=1S/C19H32N4O8/c20-9-3-1-5-12(22)18(28)30-16(26)8-7-14(24)15(25)11-17(27)31-19(29)13(23)6-2-4-10-21/h12-13H,1-11,20-23H2/t12-,13-/m0/s1.
What are the key properties of bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate?
bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate has a molecular weight of 444.49 g/mol, XLogP of -1.65, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate is sourced from PubChem (CID 123467856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).