3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid

C7H16NO5P — CID 146600699

IUPAC3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid
SMILESCNC(C)(C)C(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C7H16NO5P/c1-7(2,8-3)5(6(9)10)4-14(11,12)13/h5,8H,4H2,1-3H3,(H,9,10)(H2,11,12,13)
InChIKeyHKVLIVCOJRHPAZ-UHFFFAOYSA-N
MW225.18 g/mol
LogP-0.14
Rot. Bonds5

About 3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid

3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid (PubChem CID 146600699) has the molecular formula C7H16NO5P and a molecular weight of 225.18 g/mol. Its IUPAC name is 3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid
PubChem CID146600699
Molecular FormulaC7H16NO5P
Molecular Weight225.18 g/mol
Exact Mass225.08
IUPAC Name3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid
SMILESCNC(C)(C)C(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C7H16NO5P/c1-7(2,8-3)5(6(9)10)4-14(11,12)13/h5,8H,4H2,1-3H3,(H,9,10)(H2,11,12,13)
InChIKeyHKVLIVCOJRHPAZ-UHFFFAOYSA-N
XLogP-0.14
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 5-0.14
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

2-(methylamino)-2-phosphonoacetic acid
CID 89177794
2-tert-butyl-6-(methylamino)hexanoic acid
CID 87524878
4-methyl-2-(phosphonomethyl)pentanoic acid
CID 151960225
3,3-dimethylbutylphosphonic acid
CID 15402429
3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 22404055
(2S)-2-amino-2-methyl-4-phosphonobutanoic acid chloride
CID 53313139
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-(phosphonomethylamino)butanoic acid;yttrium
CID 58862506
3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid
CID 87093824
(2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid
CID 140995726
2-hydroxy-4-phosphonobutanoic acid;methanol
CID 175009801
(2S)-3-hydroxy-2-(phosphonomethylamino)propanoic acid
CID 25153772

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid?
The IUPAC name of 3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid (CID 146600699) is 3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid?
The canonical SMILES for 3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid is CNC(C)(C)C(CP(=O)(O)O)C(=O)O.
What is the InChIKey of 3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid?
The InChIKey is HKVLIVCOJRHPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO5P/c1-7(2,8-3)5(6(9)10)4-14(11,12)13/h5,8H,4H2,1-3H3,(H,9,10)(H2,11,12,13).
What are the key properties of 3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid?
3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid has a molecular weight of 225.18 g/mol, XLogP of -0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(methylamino)-2-(phosphonomethyl)butanoic acid is sourced from PubChem (CID 146600699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).