methyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate

C24H43NO9S — CID 160744483

IUPACmethyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate
SMILESCC[C@@H](O)CC(=O)OCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](COC(C)(C)C)C(=O)OC
InChIInChI=1S/C24H43NO9S/c1-9-17(26)13-20(28)32-10-11-35-15-18(25-22(30)34-24(5,6)7)19(27)12-16(21(29)31-8)14-33-23(2,3)4/h16-18,26H,9-15H2,1-8H3,(H,25,30)/t16-,17+,18-/m0/s1
InChIKeyCUIMRQJGSJKBFT-KSZLIROESA-N
MW521.67 g/mol
LogP2.88
Rot. Bonds15

About methyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate

methyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate (PubChem CID 160744483) has the molecular formula C24H43NO9S and a molecular weight of 521.67 g/mol. Its IUPAC name is methyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate
PubChem CID160744483
Molecular FormulaC24H43NO9S
Molecular Weight521.67 g/mol
Exact Mass521.27
IUPAC Namemethyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate
SMILESCC[C@@H](O)CC(=O)OCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](COC(C)(C)C)C(=O)OC
InChIInChI=1S/C24H43NO9S/c1-9-17(26)13-20(28)32-10-11-35-15-18(25-22(30)34-24(5,6)7)19(27)12-16(21(29)31-8)14-33-23(2,3)4/h16-18,26H,9-15H2,1-8H3,(H,25,30)/t16-,17+,18-/m0/s1
InChIKeyCUIMRQJGSJKBFT-KSZLIROESA-N
XLogP2.88
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate with MolForge

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Related Compounds

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
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
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid
CID 115942780
methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 102583996
methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505
2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate
CID 123467370
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate
CID 90146135
benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 159079899
[(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane
CID 157347636
2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 71764070
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate?
The IUPAC name of methyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate (CID 160744483) is methyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate.
What is the SMILES notation for methyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate?
The canonical SMILES for methyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate is CC[C@@H](O)CC(=O)OCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](COC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate?
The InChIKey is CUIMRQJGSJKBFT-KSZLIROESA-N. The full InChI is InChI=1S/C24H43NO9S/c1-9-17(26)13-20(28)32-10-11-35-15-18(25-22(30)34-24(5,6)7)19(27)12-16(21(29)31-8)14-33-23(2,3)4/h16-18,26H,9-15H2,1-8H3,(H,25,30)/t16-,17+,18-/m0/s1.
What are the key properties of methyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate?
methyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate has a molecular weight of 521.67 g/mol, XLogP of 2.88, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-6-[2-[(3R)-3-hydroxypentanoyl]oxyethylsulfanyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoate is sourced from PubChem (CID 160744483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).