2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate

C24H45NO6S — CID 90297419

IUPAC2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCSC[C@H](N)C(=O)CCC[C@@H](CO)C(=O)OC
InChIInChI=1S/C24H45NO6S/c1-3-4-5-6-7-8-9-10-11-15-23(28)31-16-17-32-19-21(25)22(27)14-12-13-20(18-26)24(29)30-2/h20-21,26H,3-19,25H2,1-2H3/t20-,21-/m0/s1
InChIKeyFCFSUVUKEYPVBK-SFTDATJTSA-N
MW475.69 g/mol
LogP4.03
Rot. Bonds22

About 2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate

2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate (PubChem CID 90297419) has the molecular formula C24H45NO6S and a molecular weight of 475.69 g/mol. Its IUPAC name is 2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate.

Molecular Properties

Compound Name2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate
PubChem CID90297419
Molecular FormulaC24H45NO6S
Molecular Weight475.69 g/mol
Exact Mass475.30
IUPAC Name2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCSC[C@H](N)C(=O)CCC[C@@H](CO)C(=O)OC
InChIInChI=1S/C24H45NO6S/c1-3-4-5-6-7-8-9-10-11-15-23(28)31-16-17-32-19-21(25)22(27)14-12-13-20(18-26)24(29)30-2/h20-21,26H,3-19,25H2,1-2H3/t20-,21-/m0/s1
InChIKeyFCFSUVUKEYPVBK-SFTDATJTSA-N
XLogP4.03
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.69
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate
CID 118524215
2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 90286176
[(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate
CID 148628879
[(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane
CID 157347636
hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate
CID 158594618
[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
[(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate
CID 90297825
2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate
CID 118524210
methyl (2S)-2,6-diamino-7-oxoicosanoate
CID 163979090
2-amino-1-hydroxyoctadecan-3-one
CID 631

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate?
The IUPAC name of 2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate (CID 90297419) is 2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate.
What is the SMILES notation for 2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate?
The canonical SMILES for 2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate is CCCCCCCCCCCC(=O)OCCSC[C@H](N)C(=O)CCC[C@@H](CO)C(=O)OC.
What is the InChIKey of 2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate?
The InChIKey is FCFSUVUKEYPVBK-SFTDATJTSA-N. The full InChI is InChI=1S/C24H45NO6S/c1-3-4-5-6-7-8-9-10-11-15-23(28)31-16-17-32-19-21(25)22(27)14-12-13-20(18-26)24(29)30-2/h20-21,26H,3-19,25H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of 2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate?
2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate has a molecular weight of 475.69 g/mol, XLogP of 4.03, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate is sourced from PubChem (CID 90297419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).