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

C18H30NO5P — CID 174885101

IUPAC2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NP(=O)(CO)Oc1c(C(C)C)cccc1C(C)C)C(=O)O
InChIInChI=1S/C18H30NO5P/c1-7-18(6,17(21)22)19-25(23,11-20)24-16-14(12(2)3)9-8-10-15(16)13(4)5/h8-10,12-13,20H,7,11H2,1-6H3,(H,19,23)(H,21,22)
InChIKeySMULFAAMPCNILR-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.30
Rot. Bonds9

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

2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid (PubChem CID 174885101) has the molecular formula C18H30NO5P and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid
PubChem CID174885101
Molecular FormulaC18H30NO5P
Molecular Weight371.41 g/mol
Exact Mass371.19
IUPAC Name2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NP(=O)(CO)Oc1c(C(C)C)cccc1C(C)C)C(=O)O
InChIInChI=1S/C18H30NO5P/c1-7-18(6,17(21)22)19-25(23,11-20)24-16-14(12(2)3)9-8-10-15(16)13(4)5/h8-10,12-13,20H,7,11H2,1-6H3,(H,19,23)(H,21,22)
InChIKeySMULFAAMPCNILR-UHFFFAOYSA-N
XLogP4.30
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(dimethylamino)methyl-[2,6-di(propan-2-yl)phenoxy]phosphoryl]amino]-2-methylbutanoic acid
CID 174884485
(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
2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid
CID 120518474
2-[[2-(2,6-dimethylphenyl)acetyl]amino]-2-methylbutanoic acid
CID 120686276
2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114998260

Frequently Asked Questions

What is the IUPAC name of 2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid (CID 174885101) is 2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid is CCC(C)(NP(=O)(CO)Oc1c(C(C)C)cccc1C(C)C)C(=O)O.
What is the InChIKey of 2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid?
The InChIKey is SMULFAAMPCNILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO5P/c1-7-18(6,17(21)22)19-25(23,11-20)24-16-14(12(2)3)9-8-10-15(16)13(4)5/h8-10,12-13,20H,7,11H2,1-6H3,(H,19,23)(H,21,22).
What are the key properties of 2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid?
2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid has a molecular weight of 371.41 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 174885101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).