(2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid

C8H18NO5P — CID 139090263

IUPAC(2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid
SMILESCC(C)C[C@@H](CP(=O)(O)O)[C@H](N)C(=O)O
InChIInChI=1S/C8H18NO5P/c1-5(2)3-6(4-15(12,13)14)7(9)8(10)11/h5-7H,3-4,9H2,1-2H3,(H,10,11)(H2,12,13,14)/t6-,7-/m0/s1
InChIKeyRQOOJEXSXZTJDP-BQBZGAKWSA-N
MW239.21 g/mol
LogP0.24
Rot. Bonds6

About (2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid

(2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid (PubChem CID 139090263) has the molecular formula C8H18NO5P and a molecular weight of 239.21 g/mol. Its IUPAC name is (2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid
PubChem CID139090263
Molecular FormulaC8H18NO5P
Molecular Weight239.21 g/mol
Exact Mass239.09
IUPAC Name(2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid
SMILESCC(C)C[C@@H](CP(=O)(O)O)[C@H](N)C(=O)O
InChIInChI=1S/C8H18NO5P/c1-5(2)3-6(4-15(12,13)14)7(9)8(10)11/h5-7H,3-4,9H2,1-2H3,(H,10,11)(H2,12,13,14)/t6-,7-/m0/s1
InChIKeyRQOOJEXSXZTJDP-BQBZGAKWSA-N
XLogP0.24
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(phosphonomethyl)pentanoic acid
CID 151960225
(2S)-2-amino-3,5-dimethylhexanoic acid
CID 130519483
(2S)-2-amino-3-ethylpentanoic acid
CID 10125066
2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid
CID 11087139
[(2R)-2-aminopropyl]phosphonic acid
CID 92524852
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
4-methyl-2-phosphonooxypentanoic acid
CID 123780215
8-amino-7-(phosphonomethyl)nonanoic acid
CID 100975380
(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]amino]-4-methylpentanoic acid
CID 57391510
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
[(2R)-2-amino-3-methylbutyl]phosphonic acid
CID 102215252
2-amino-4-methylpentanoic acid;chromium
CID 88640601

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid?
The IUPAC name of (2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid (CID 139090263) is (2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid?
The canonical SMILES for (2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid is CC(C)C[C@@H](CP(=O)(O)O)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid?
The InChIKey is RQOOJEXSXZTJDP-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H18NO5P/c1-5(2)3-6(4-15(12,13)14)7(9)8(10)11/h5-7H,3-4,9H2,1-2H3,(H,10,11)(H2,12,13,14)/t6-,7-/m0/s1.
What are the key properties of (2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid?
(2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid has a molecular weight of 239.21 g/mol, XLogP of 0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid is sourced from PubChem (CID 139090263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).