ethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate

C32H51N2O6PS — CID 138505594

IUPACethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
SMILESCCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(NC(CCSC)C(=O)OCC)Oc2ccccc2)cc1
InChIInChI=1S/C32H51N2O6PS/c1-4-6-7-8-9-11-14-27-17-19-28(20-18-27)21-23-32(33,25-35)26-39-41(37,40-29-15-12-10-13-16-29)34-30(22-24-42-3)31(36)38-5-2/h10,12-13,15-20,30,35H,4-9,11,14,21-26,33H2,1-3H3,(H,34,37)
InChIKeyNWUBECLUICTIBW-UHFFFAOYSA-N
MW622.81 g/mol
LogP6.69
Rot. Bonds23

About ethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate

ethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate (PubChem CID 138505594) has the molecular formula C32H51N2O6PS and a molecular weight of 622.81 g/mol. Its IUPAC name is ethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
PubChem CID138505594
Molecular FormulaC32H51N2O6PS
Molecular Weight622.81 g/mol
Exact Mass622.32
IUPAC Nameethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
SMILESCCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(NC(CCSC)C(=O)OCC)Oc2ccccc2)cc1
InChIInChI=1S/C32H51N2O6PS/c1-4-6-7-8-9-11-14-27-17-19-28(20-18-27)21-23-32(33,25-35)26-39-41(37,40-29-15-12-10-13-16-29)34-30(22-24-42-3)31(36)38-5-2/h10,12-13,15-20,30,35H,4-9,11,14,21-26,33H2,1-3H3,(H,34,37)
InChIKeyNWUBECLUICTIBW-UHFFFAOYSA-N
XLogP6.69
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate
CID 138514999
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid
CID 139025028
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
[2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
CID 54767032
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride
CID 131731260
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
CID 71498757
[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane
CID 163611538
1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate
CID 90869742
1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one
CID 57436145

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate (CID 138505594) is ethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate is CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(NC(CCSC)C(=O)OCC)Oc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate?
The InChIKey is NWUBECLUICTIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N2O6PS/c1-4-6-7-8-9-11-14-27-17-19-28(20-18-27)21-23-32(33,25-35)26-39-41(37,40-29-15-12-10-13-16-29)34-30(22-24-42-3)31(36)38-5-2/h10,12-13,15-20,30,35H,4-9,11,14,21-26,33H2,1-3H3,(H,34,37).
What are the key properties of ethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate?
ethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate has a molecular weight of 622.81 g/mol, XLogP of 6.69, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 138505594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).