methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate

C26H27NO4S — CID 25014751

IUPACmethyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)NC(C)=O
InChIInChI=1S/C26H27NO4S/c1-19(28)27-24(25(29)31-3)18-32-26(20-10-6-4-7-11-20,21-12-8-5-9-13-21)22-14-16-23(30-2)17-15-22/h4-17,24H,18H2,1-3H3,(H,27,28)/t24-/m0/s1
InChIKeyHOGYDJCZSZCIJZ-DEOSSOPVSA-N
MW449.57 g/mol
LogP4.40
Rot. Bonds9

About methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate

methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate (PubChem CID 25014751) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
PubChem CID25014751
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Namemethyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)NC(C)=O
InChIInChI=1S/C26H27NO4S/c1-19(28)27-24(25(29)31-3)18-32-26(20-10-6-4-7-11-20,21-12-8-5-9-13-21)22-14-16-23(30-2)17-15-22/h4-17,24H,18H2,1-3H3,(H,27,28)/t24-/m0/s1
InChIKeyHOGYDJCZSZCIJZ-DEOSSOPVSA-N
XLogP4.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid
CID 160782438
2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate
CID 167031344
methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
CID 11419785
2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium
CID 67441878
(2R)-2-amino-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanamide
CID 71170093
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 101057472
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
CID 159534272
methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate
CID 90322330
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate
CID 71183941
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate (CID 25014751) is methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate is COC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate?
The InChIKey is HOGYDJCZSZCIJZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-19(28)27-24(25(29)31-3)18-32-26(20-10-6-4-7-11-20,21-12-8-5-9-13-21)22-14-16-23(30-2)17-15-22/h4-17,24H,18H2,1-3H3,(H,27,28)/t24-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate?
methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate has a molecular weight of 449.57 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate is sourced from PubChem (CID 25014751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).