[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride

C14H29ClN4O5 — CID 174780244

IUPAC[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride
SMILESCl.NCCCC[C@H](N)C(=O)OCC(=O)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C14H28N4O5.ClH/c15-7-3-1-5-10(17)13(20)22-9-12(19)23-14(21)11(18)6-2-4-8-16;/h10-11H,1-9,15-18H2;1H/t10-,11-;/m0./s1
InChIKeyJFPVOOYKQSMXTA-ACMTZBLWSA-N
MW368.86 g/mol
LogP-1.07
Rot. Bonds12

About [2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride

[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride (PubChem CID 174780244) has the molecular formula C14H29ClN4O5 and a molecular weight of 368.86 g/mol. Its IUPAC name is [2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride.

Molecular Properties

Compound Name[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride
PubChem CID174780244
Molecular FormulaC14H29ClN4O5
Molecular Weight368.86 g/mol
Exact Mass368.18
IUPAC Name[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride
SMILESCl.NCCCC[C@H](N)C(=O)OCC(=O)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C14H28N4O5.ClH/c15-7-3-1-5-10(17)13(20)22-9-12(19)23-14(21)11(18)6-2-4-8-16;/h10-11H,1-9,15-18H2;1H/t10-,11-;/m0./s1
InChIKeyJFPVOOYKQSMXTA-ACMTZBLWSA-N
XLogP-1.07
TPSA173.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride with MolForge

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Related Compounds

CID 172722392
CID 172722392
(2-aminoacetyl) 2,8-diaminooctanoate
CID 56999097
(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
CID 174743807
(2-iodoacetyl) (2S)-2,6-diaminohexanoate
CID 87584112
calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
CID 174743806
amino (2S)-2,6-diaminohexanoate
CID 18651785
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551
4-aminobutanoyl (2R)-2,5-diaminopentanoate
CID 174727380
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate
CID 123467856

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride?
The IUPAC name of [2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride (CID 174780244) is [2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride.
What is the SMILES notation for [2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride?
The canonical SMILES for [2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride is Cl.NCCCC[C@H](N)C(=O)OCC(=O)OC(=O)[C@@H](N)CCCCN.
What is the InChIKey of [2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride?
The InChIKey is JFPVOOYKQSMXTA-ACMTZBLWSA-N. The full InChI is InChI=1S/C14H28N4O5.ClH/c15-7-3-1-5-10(17)13(20)22-9-12(19)23-14(21)11(18)6-2-4-8-16;/h10-11H,1-9,15-18H2;1H/t10-,11-;/m0./s1.
What are the key properties of [2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride?
[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride has a molecular weight of 368.86 g/mol, XLogP of -1.07, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride is sourced from PubChem (CID 174780244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).