[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

C18H34N4O10 — CID 87671849

IUPAC[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNCCCC[C@H](N)C(=O)OC(=O)[C@@H](N)CCCCN.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H26N4O3.C6H8O7/c13-7-3-1-5-9(15)11(17)19-12(18)10(16)6-2-4-8-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10H,1-8,13-16H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t9-,10-;/m0./s1
InChIKeyDCTNFXDCQHAAHI-IYPAPVHQSA-N
MW466.49 g/mol
LogP-2.28
Rot. Bonds15

About [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 87671849) has the molecular formula C18H34N4O10 and a molecular weight of 466.49 g/mol. Its IUPAC name is [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID87671849
Molecular FormulaC18H34N4O10
Molecular Weight466.49 g/mol
Exact Mass466.23
IUPAC Name[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNCCCC[C@H](N)C(=O)OC(=O)[C@@H](N)CCCCN.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H26N4O3.C6H8O7/c13-7-3-1-5-9(15)11(17)19-12(18)10(16)6-2-4-8-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10H,1-8,13-16H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t9-,10-;/m0./s1
InChIKeyDCTNFXDCQHAAHI-IYPAPVHQSA-N
XLogP-2.28
TPSA279.58 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.49
LogP ≤ 5-2.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium
CID 141248223
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174564034
[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid
CID 88735096
amino (2S)-2,6-diaminohexanoate
CID 18651785
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551
CID 172722392
CID 172722392
(2-aminoacetyl) 2,8-diaminooctanoate
CID 56999097
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
bis(butanedioic acid);2,6-diaminohexanoic acid
CID 87800370
(2-iodoacetyl) (2S)-2,6-diaminohexanoate
CID 87584112
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
4-aminobutanoyl (2R)-2,5-diaminopentanoate
CID 174727380

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 87671849) is [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is NCCCC[C@H](N)C(=O)OC(=O)[C@@H](N)CCCCN.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is DCTNFXDCQHAAHI-IYPAPVHQSA-N. The full InChI is InChI=1S/C12H26N4O3.C6H8O7/c13-7-3-1-5-9(15)11(17)19-12(18)10(16)6-2-4-8-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10H,1-8,13-16H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t9-,10-;/m0./s1.
What are the key properties of [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 466.49 g/mol, XLogP of -2.28, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87671849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).