2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid

C20H35N2O4P — CID 174884485

IUPAC2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NP(=O)(CN(C)C)Oc1c(C(C)C)cccc1C(C)C)C(=O)O
InChIInChI=1S/C20H35N2O4P/c1-9-20(6,19(23)24)21-27(25,13-22(7)8)26-18-16(14(2)3)11-10-12-17(18)15(4)5/h10-12,14-15H,9,13H2,1-8H3,(H,21,25)(H,23,24)
InChIKeyNNVCMCQJADDWBF-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.87
Rot. Bonds10

About 2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid

2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid (PubChem CID 174884485) has the molecular formula C20H35N2O4P and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid
PubChem CID174884485
Molecular FormulaC20H35N2O4P
Molecular Weight398.48 g/mol
Exact Mass398.23
IUPAC Name2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NP(=O)(CN(C)C)Oc1c(C(C)C)cccc1C(C)C)C(=O)O
InChIInChI=1S/C20H35N2O4P/c1-9-20(6,19(23)24)21-27(25,13-22(7)8)26-18-16(14(2)3)11-10-12-17(18)15(4)5/h10-12,14-15H,9,13H2,1-8H3,(H,21,25)(H,23,24)
InChIKeyNNVCMCQJADDWBF-UHFFFAOYSA-N
XLogP4.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid
CID 174885101
(3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid
CID 174884539
2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
CID 175315690
2-[[[2,6-bis[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
CID 174884503
ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
CID 118909709
methyl 2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]acetate
CID 164681533
2-dichlorophosphoryloxy-1,3-di(propan-2-yl)benzene
CID 14943982
tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+)
CID 139062681
2-methyl-2-(naphthalene-1-carbonylamino)butanoic acid
CID 79792523
3-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethylpropanehydrazide
CID 79629145
2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid
CID 120518474
2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114998260

Frequently Asked Questions

What is the IUPAC name of 2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid (CID 174884485) is 2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid is CCC(C)(NP(=O)(CN(C)C)Oc1c(C(C)C)cccc1C(C)C)C(=O)O.
What is the InChIKey of 2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid?
The InChIKey is NNVCMCQJADDWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N2O4P/c1-9-20(6,19(23)24)21-27(25,13-22(7)8)26-18-16(14(2)3)11-10-12-17(18)15(4)5/h10-12,14-15H,9,13H2,1-8H3,(H,21,25)(H,23,24).
What are the key properties of 2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid?
2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid has a molecular weight of 398.48 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 174884485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).