(3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid

C21H36NO5P — CID 174884539

IUPAC(3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid
SMILESCC[C@@H](C)C(C)(NP(=O)(COC)Oc1c(C(C)C)cccc1C(C)C)C(=O)O
InChIInChI=1S/C21H36NO5P/c1-9-16(6)21(7,20(23)24)22-28(25,13-26-8)27-19-17(14(2)3)11-10-12-18(19)15(4)5/h10-12,14-16H,9,13H2,1-8H3,(H,22,25)(H,23,24)/t16-,21?,28?/m1/s1
InChIKeyMCCOZVJKLXUPEZ-LKNFNAPQSA-N
MW413.50 g/mol
LogP5.59
Rot. Bonds11

About (3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid

(3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid (PubChem CID 174884539) has the molecular formula C21H36NO5P and a molecular weight of 413.50 g/mol. Its IUPAC name is (3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid.

Molecular Properties

Compound Name(3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid
PubChem CID174884539
Molecular FormulaC21H36NO5P
Molecular Weight413.50 g/mol
Exact Mass413.23
IUPAC Name(3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid
SMILESCC[C@@H](C)C(C)(NP(=O)(COC)Oc1c(C(C)C)cccc1C(C)C)C(=O)O
InChIInChI=1S/C21H36NO5P/c1-9-16(6)21(7,20(23)24)22-28(25,13-26-8)27-19-17(14(2)3)11-10-12-18(19)15(4)5/h10-12,14-16H,9,13H2,1-8H3,(H,22,25)(H,23,24)/t16-,21?,28?/m1/s1
InChIKeyMCCOZVJKLXUPEZ-LKNFNAPQSA-N
XLogP5.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid with MolForge

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Related Compounds

2-[[[2,6-bis[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
CID 174884503
2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid
CID 174885101
2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
CID 175315690
2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid
CID 174884485
(2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid
CID 130300922
propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324027
methyl 2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]acetate
CID 164681533
[(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324165
2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
CID 174885107
ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
CID 118909709
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

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid?
The IUPAC name of (3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid (CID 174884539) is (3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid.
What is the SMILES notation for (3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid?
The canonical SMILES for (3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid is CC[C@@H](C)C(C)(NP(=O)(COC)Oc1c(C(C)C)cccc1C(C)C)C(=O)O.
What is the InChIKey of (3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid?
The InChIKey is MCCOZVJKLXUPEZ-LKNFNAPQSA-N. The full InChI is InChI=1S/C21H36NO5P/c1-9-16(6)21(7,20(23)24)22-28(25,13-26-8)27-19-17(14(2)3)11-10-12-18(19)15(4)5/h10-12,14-16H,9,13H2,1-8H3,(H,22,25)(H,23,24)/t16-,21?,28?/m1/s1.
What are the key properties of (3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid?
(3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid has a molecular weight of 413.50 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid is sourced from PubChem (CID 174884539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).