(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate

C35H71N3O6 — CID 172797569

IUPAC(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
SMILESCCCCCCCCCCCCOC(=O)CC[C@H](N)C(=O)OCCCCCCCCCCCC.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C29H57NO4.C6H14N2O2/c1-3-5-7-9-11-13-15-17-19-21-25-33-28(31)24-23-27(30)29(32)34-26-22-20-18-16-14-12-10-8-6-4-2;7-4-2-1-3-5(8)6(9)10/h27H,3-26,30H2,1-2H3;5H,1-4,7-8H2,(H,9,10)/t27-;5-/m00/s1
InChIKeyQKMUNXQTOPXAII-OMYYHYAVSA-N
MW629.97 g/mol
LogP7.55
Rot. Bonds31

About (2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate

(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate (PubChem CID 172797569) has the molecular formula C35H71N3O6 and a molecular weight of 629.97 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
PubChem CID172797569
Molecular FormulaC35H71N3O6
Molecular Weight629.97 g/mol
Exact Mass629.53
IUPAC Name(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
SMILESCCCCCCCCCCCCOC(=O)CC[C@H](N)C(=O)OCCCCCCCCCCCC.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C29H57NO4.C6H14N2O2/c1-3-5-7-9-11-13-15-17-19-21-25-33-28(31)24-23-27(30)29(32)34-26-22-20-18-16-14-12-10-8-6-4-2;7-4-2-1-3-5(8)6(9)10/h27H,3-26,30H2,1-2H3;5H,1-4,7-8H2,(H,9,10)/t27-;5-/m00/s1
InChIKeyQKMUNXQTOPXAII-OMYYHYAVSA-N
XLogP7.55
TPSA167.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.97
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate with MolForge

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Related Compounds

(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
dipotassium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175019891
sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
CID 175297961
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
potassium;sodium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175396925
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate (CID 172797569) is (2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate is CCCCCCCCCCCCOC(=O)CC[C@H](N)C(=O)OCCCCCCCCCCCC.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate?
The InChIKey is QKMUNXQTOPXAII-OMYYHYAVSA-N. The full InChI is InChI=1S/C29H57NO4.C6H14N2O2/c1-3-5-7-9-11-13-15-17-19-21-25-33-28(31)24-23-27(30)29(32)34-26-22-20-18-16-14-12-10-8-6-4-2;7-4-2-1-3-5(8)6(9)10/h27H,3-26,30H2,1-2H3;5H,1-4,7-8H2,(H,9,10)/t27-;5-/m00/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate?
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate has a molecular weight of 629.97 g/mol, XLogP of 7.55, 31 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate is sourced from PubChem (CID 172797569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).