methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate

C33H39NO4S — CID 159534272

IUPACmethyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
SMILESCC[C@H](C)[C@H](C)C(=O)CCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C33H39NO4S/c1-5-24(2)25(3)30(35)21-22-31(36)34-29(32(37)38-4)23-39-33(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,24-25,29H,5,21-23H2,1-4H3,(H,34,36)/t24-,25-,29-/m0/s1
InChIKeyMDJSZDSGOUVNJV-QEMZJVQQSA-N
MW545.75 g/mol
LogP6.40
Rot. Bonds14

About methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate

methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate (PubChem CID 159534272) has the molecular formula C33H39NO4S and a molecular weight of 545.75 g/mol. Its IUPAC name is methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
PubChem CID159534272
Molecular FormulaC33H39NO4S
Molecular Weight545.75 g/mol
Exact Mass545.26
IUPAC Namemethyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
SMILESCC[C@H](C)[C@H](C)C(=O)CCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C33H39NO4S/c1-5-24(2)25(3)30(35)21-22-31(36)34-29(32(37)38-4)23-39-33(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,24-25,29H,5,21-23H2,1-4H3,(H,34,36)/t24-,25-,29-/m0/s1
InChIKeyMDJSZDSGOUVNJV-QEMZJVQQSA-N
XLogP6.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.75
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate with MolForge

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Related Compounds

methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
CID 11419785
2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate
CID 167031344
ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate
CID 70282038
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate
CID 71183941
benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 159828634
[1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate
CID 138708247
2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium
CID 67441878
(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-tritylsulfanylpropanoic acid
CID 67647515
methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate
CID 90322330
(2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid
CID 160782438

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate (CID 159534272) is methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate is CC[C@H](C)[C@H](C)C(=O)CCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate?
The InChIKey is MDJSZDSGOUVNJV-QEMZJVQQSA-N. The full InChI is InChI=1S/C33H39NO4S/c1-5-24(2)25(3)30(35)21-22-31(36)34-29(32(37)38-4)23-39-33(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,24-25,29H,5,21-23H2,1-4H3,(H,34,36)/t24-,25-,29-/m0/s1.
What are the key properties of methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate?
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate has a molecular weight of 545.75 g/mol, XLogP of 6.40, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate is sourced from PubChem (CID 159534272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).