2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate

C27H52N2O6S — CID 118524215

IUPAC2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C27H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(31)35-19-20-36-22-23(28)26(32)29-24(21-30)27(33)34-2/h23-24,30H,3-22,28H2,1-2H3,(H,29,32)/t23-,24+/m1/s1
InChIKeyPCQNZFBQEIJLCN-RPWUZVMVSA-N
MW532.79 g/mol
LogP4.50
Rot. Bonds25

About 2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate

2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate (PubChem CID 118524215) has the molecular formula C27H52N2O6S and a molecular weight of 532.79 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate
PubChem CID118524215
Molecular FormulaC27H52N2O6S
Molecular Weight532.79 g/mol
Exact Mass532.35
IUPAC Name2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C27H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(31)35-19-20-36-22-23(28)26(32)29-24(21-30)27(33)34-2/h23-24,30H,3-22,28H2,1-2H3,(H,29,32)/t23-,24+/m1/s1
InChIKeyPCQNZFBQEIJLCN-RPWUZVMVSA-N
XLogP4.50
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.79
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate 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-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 90286176
2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate
CID 90297419
methyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 123883821
methyl (2S)-2-[[(2R)-2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 118533038
[(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
hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate
CID 158594618
[(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate
CID 56851450
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 10328184
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
2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate
CID 123467370
(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 46202893
dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride
CID 88735178

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate?
The IUPAC name of 2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate (CID 118524215) is 2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate.
What is the SMILES notation for 2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate?
The canonical SMILES for 2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)OC.
What is the InChIKey of 2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate?
The InChIKey is PCQNZFBQEIJLCN-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(31)35-19-20-36-22-23(28)26(32)29-24(21-30)27(33)34-2/h23-24,30H,3-22,28H2,1-2H3,(H,29,32)/t23-,24+/m1/s1.
What are the key properties of 2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate?
2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate has a molecular weight of 532.79 g/mol, XLogP of 4.50, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate is sourced from PubChem (CID 118524215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).