(2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid

C10H38N2O26P8 — CID 173046070

IUPAC(2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid
SMILESNCCCC[C@H](N)C(=O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O
InChIInChI=1S/C6H14N2O2.4CH6O6P2/c7-4-2-1-3-5(8)6(9)10;4*2-8(3,4)1-9(5,6)7/h5H,1-4,7-8H2,(H,9,10);4*1H2,(H2,2,3,4)(H2,5,6,7)/t5-;;;;/m0..../s1
InChIKeyKLWDFQLIKFXHQV-OUTKXMMCSA-N
MW850.19 g/mol
LogP-3.28
Rot. Bonds13

About (2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid

(2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid (PubChem CID 173046070) has the molecular formula C10H38N2O26P8 and a molecular weight of 850.19 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid
PubChem CID173046070
Molecular FormulaC10H38N2O26P8
Molecular Weight850.19 g/mol
Exact Mass849.96
IUPAC Name(2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid
SMILESNCCCC[C@H](N)C(=O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O
InChIInChI=1S/C6H14N2O2.4CH6O6P2/c7-4-2-1-3-5(8)6(9)10;4*2-8(3,4)1-9(5,6)7/h5H,1-4,7-8H2,(H,9,10);4*1H2,(H2,2,3,4)(H2,5,6,7)/t5-;;;;/m0..../s1
InChIKeyKLWDFQLIKFXHQV-OUTKXMMCSA-N
XLogP-3.28
TPSA549.58 Ų
H-Bond Donors19
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.19
LogP ≤ 5-3.28
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

potassium;2,6-diaminohexanoic acid;hydride;phosphoric acid
CID 173459851
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
(2S)-2,6-diaminohexanoic acid;fluorophosphonic acid;phosphoric acid
CID 88815315
2,13-diaminotridecanoic acid
CID 141414897
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid (CID 173046070) is (2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid is NCCCC[C@H](N)C(=O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid?
The InChIKey is KLWDFQLIKFXHQV-OUTKXMMCSA-N. The full InChI is InChI=1S/C6H14N2O2.4CH6O6P2/c7-4-2-1-3-5(8)6(9)10;4*2-8(3,4)1-9(5,6)7/h5H,1-4,7-8H2,(H,9,10);4*1H2,(H2,2,3,4)(H2,5,6,7)/t5-;;;;/m0..../s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid?
(2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid has a molecular weight of 850.19 g/mol, XLogP of -3.28, 13 rotatable bonds, 19 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid is sourced from PubChem (CID 173046070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).