methyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate

C28H31NO4S — CID 140966966

IUPACmethyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate
SMILESCOC(=O)[C@H](CS)NC(=O)CCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO4S/c1-32-27(31)25(21-34)29-26(30)19-11-12-20-33-28(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18,25,34H,11-12,19-21H2,1H3,(H,29,30)/t25-/m0/s1
InChIKeyMYSREEXOKIPYCR-VWLOTQADSA-N
MW477.63 g/mol
LogP4.75
Rot. Bonds12

About methyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate

methyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate (PubChem CID 140966966) has the molecular formula C28H31NO4S and a molecular weight of 477.63 g/mol. Its IUPAC name is methyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate
PubChem CID140966966
Molecular FormulaC28H31NO4S
Molecular Weight477.63 g/mol
Exact Mass477.20
IUPAC Namemethyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate
SMILESCOC(=O)[C@H](CS)NC(=O)CCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO4S/c1-32-27(31)25(21-34)29-26(30)19-11-12-20-33-28(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18,25,34H,11-12,19-21H2,1H3,(H,29,30)/t25-/m0/s1
InChIKeyMYSREEXOKIPYCR-VWLOTQADSA-N
XLogP4.75
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 5-trityloxypentanoate
CID 171841896
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
(4S)-4-(methylamino)-N-propan-2-yl-6-trityloxyhexanamide
CID 143766390
5-(5-trityloxypentoxy)pentanoic acid
CID 122573368
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
N-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]-9-hydroxy-4-oxononanamide
CID 158860179
methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate
CID 90951435

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate?
The IUPAC name of methyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate (CID 140966966) is methyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate?
The canonical SMILES for methyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate is COC(=O)[C@H](CS)NC(=O)CCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate?
The InChIKey is MYSREEXOKIPYCR-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31NO4S/c1-32-27(31)25(21-34)29-26(30)19-11-12-20-33-28(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18,25,34H,11-12,19-21H2,1H3,(H,29,30)/t25-/m0/s1.
What are the key properties of methyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate?
methyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate has a molecular weight of 477.63 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate is sourced from PubChem (CID 140966966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).