(2S)-2,6-diamino-4-phosphonohexanoic acid

C6H15N2O5P — CID 87167786

IUPAC(2S)-2,6-diamino-4-phosphonohexanoic acid
SMILESNCCC(C[C@H](N)C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H15N2O5P/c7-2-1-4(14(11,12)13)3-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4?,5-/m0/s1
InChIKeyZQBHWWHFRJMCJL-AKGZTFGVSA-N
MW226.17 g/mol
LogP-1.32
Rot. Bonds6

About (2S)-2,6-diamino-4-phosphonohexanoic acid

(2S)-2,6-diamino-4-phosphonohexanoic acid (PubChem CID 87167786) has the molecular formula C6H15N2O5P and a molecular weight of 226.17 g/mol. Its IUPAC name is (2S)-2,6-diamino-4-phosphonohexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-4-phosphonohexanoic acid
PubChem CID87167786
Molecular FormulaC6H15N2O5P
Molecular Weight226.17 g/mol
Exact Mass226.07
IUPAC Name(2S)-2,6-diamino-4-phosphonohexanoic acid
SMILESNCCC(C[C@H](N)C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H15N2O5P/c7-2-1-4(14(11,12)13)3-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4?,5-/m0/s1
InChIKeyZQBHWWHFRJMCJL-AKGZTFGVSA-N
XLogP-1.32
TPSA146.87 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-diaminobutanoic acid
CID 158725018
2,4,6-triaminoheptanedioic acid
CID 71362819
(2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid
CID 173046070
(2S)-2-amino-4-(2-aminoethyl)-5-methylhexanoic acid
CID 174848789
2-amino-2-phosphonoacetic acid
CID 14104870
potassium;2,6-diaminohexanoic acid;hydride;phosphoric acid
CID 173459851
(2S)-2,6-diaminohexanoic acid;fluorophosphonic acid;phosphoric acid
CID 88815315
3-phosphonopentane-1,1,5-tricarboxylic acid
CID 88804998
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-amino-4-[aminomethyl(hydroxy)phosphoryl]butanoic acid;dihydrochloride
CID 11499981
2,6-diamino-5-hydroxyhexanoic acid;phosphoric acid
CID 21126144
CID 131864134
CID 131864134

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-4-phosphonohexanoic acid?
The IUPAC name of (2S)-2,6-diamino-4-phosphonohexanoic acid (CID 87167786) is (2S)-2,6-diamino-4-phosphonohexanoic acid.
What is the SMILES notation for (2S)-2,6-diamino-4-phosphonohexanoic acid?
The canonical SMILES for (2S)-2,6-diamino-4-phosphonohexanoic acid is NCCC(C[C@H](N)C(=O)O)P(=O)(O)O.
What is the InChIKey of (2S)-2,6-diamino-4-phosphonohexanoic acid?
The InChIKey is ZQBHWWHFRJMCJL-AKGZTFGVSA-N. The full InChI is InChI=1S/C6H15N2O5P/c7-2-1-4(14(11,12)13)3-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4?,5-/m0/s1.
What are the key properties of (2S)-2,6-diamino-4-phosphonohexanoic acid?
(2S)-2,6-diamino-4-phosphonohexanoic acid has a molecular weight of 226.17 g/mol, XLogP of -1.32, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-4-phosphonohexanoic acid is sourced from PubChem (CID 87167786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).