2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid

C22H35N2O6P — CID 118899043

IUPAC2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid
SMILESCCOC(=O)CNP(=O)(NC(CC)C(=O)O)Oc1c(C(C)C)cccc1C(C)C1CC1
InChIInChI=1S/C22H35N2O6P/c1-6-19(22(26)27)24-31(28,23-13-20(25)29-7-2)30-21-17(14(3)4)9-8-10-18(21)15(5)16-11-12-16/h8-10,14-16,19H,6-7,11-13H2,1-5H3,(H,26,27)(H2,23,24,28)
InChIKeyHKTAAZUWEYAOFR-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.42
Rot. Bonds13

About 2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid

2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid (PubChem CID 118899043) has the molecular formula C22H35N2O6P and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid
PubChem CID118899043
Molecular FormulaC22H35N2O6P
Molecular Weight454.50 g/mol
Exact Mass454.22
IUPAC Name2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid
SMILESCCOC(=O)CNP(=O)(NC(CC)C(=O)O)Oc1c(C(C)C)cccc1C(C)C1CC1
InChIInChI=1S/C22H35N2O6P/c1-6-19(22(26)27)24-31(28,23-13-20(25)29-7-2)30-21-17(14(3)4)9-8-10-18(21)15(5)16-11-12-16/h8-10,14-16,19H,6-7,11-13H2,1-5H3,(H,26,27)(H2,23,24,28)
InChIKeyHKTAAZUWEYAOFR-UHFFFAOYSA-N
XLogP4.42
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
CID 118909709
ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate
CID 158124555
[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid
CID 118935744
2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid
CID 118899079
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate
CID 118899055
methyl 2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]acetate
CID 164681533
propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324027
[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate
CID 174823269
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] N-(2-phenylethyl)carbamate
CID 174786679
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] N-propan-2-ylcarbamate
CID 118909693
1-butan-2-yl-3-(1-cyclopropylethyl)-2-methoxybenzene
CID 118911595
1-[(1R)-1-cyclobutylethyl]-2-ethoxy-3-propan-2-ylbenzene
CID 118951939

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid?
The IUPAC name of 2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid (CID 118899043) is 2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid.
What is the SMILES notation for 2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid?
The canonical SMILES for 2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid is CCOC(=O)CNP(=O)(NC(CC)C(=O)O)Oc1c(C(C)C)cccc1C(C)C1CC1.
What is the InChIKey of 2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid?
The InChIKey is HKTAAZUWEYAOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N2O6P/c1-6-19(22(26)27)24-31(28,23-13-20(25)29-7-2)30-21-17(14(3)4)9-8-10-18(21)15(5)16-11-12-16/h8-10,14-16,19H,6-7,11-13H2,1-5H3,(H,26,27)(H2,23,24,28).
What are the key properties of 2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid?
2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid has a molecular weight of 454.50 g/mol, XLogP of 4.42, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid is sourced from PubChem (CID 118899043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).