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

C27H52N2O6S — CID 90286176

IUPAC2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCSC[C@@H](NCC)C(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C27H52N2O6S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(31)35-19-20-36-22-24(28-5-2)26(32)29-23(21-30)27(33)34-3/h23-24,28,30H,4-22H2,1-3H3,(H,29,32)/t23-,24+/m0/s1
InChIKeyHMQUKVPQTDCZOA-BJKOFHAPSA-N
MW532.79 g/mol
LogP4.37
Rot. Bonds25

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

2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate (PubChem CID 90286176) has the molecular formula C27H52N2O6S and a molecular weight of 532.79 g/mol. Its IUPAC name is 2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate.

Molecular Properties

Compound Name2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
PubChem CID90286176
Molecular FormulaC27H52N2O6S
Molecular Weight532.79 g/mol
Exact Mass532.35
IUPAC Name2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCSC[C@@H](NCC)C(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C27H52N2O6S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(31)35-19-20-36-22-24(28-5-2)26(32)29-23(21-30)27(33)34-3/h23-24,28,30H,4-22H2,1-3H3,(H,29,32)/t23-,24+/m0/s1
InChIKeyHMQUKVPQTDCZOA-BJKOFHAPSA-N
XLogP4.37
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.79
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate
CID 118524215
[(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
2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate
CID 90297419
2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate
CID 123467370
[(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate
CID 56851450
methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 71764839
methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 123879744
3-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl hexadecanoate
CID 56850684
methyl (2S)-2-[[(2R)-2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 118533038
[(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate
CID 148628879
hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate
CID 158594618

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate?
The IUPAC name of 2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate (CID 90286176) is 2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate.
What is the SMILES notation for 2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate?
The canonical SMILES for 2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCSC[C@@H](NCC)C(=O)N[C@@H](CO)C(=O)OC.
What is the InChIKey of 2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate?
The InChIKey is HMQUKVPQTDCZOA-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H52N2O6S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(31)35-19-20-36-22-24(28-5-2)26(32)29-23(21-30)27(33)34-3/h23-24,28,30H,4-22H2,1-3H3,(H,29,32)/t23-,24+/m0/s1.
What are the key properties of 2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate?
2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate has a molecular weight of 532.79 g/mol, XLogP of 4.37, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate is sourced from PubChem (CID 90286176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).