methyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate

C28H32N2O3S — CID 24860490

IUPACmethyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C28H32N2O3S/c1-20(2)25(27(32)33-3)30-26(31)24(29)19-34-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24-25H,19,29H2,1-3H3,(H,30,31)/t24-,25-/m0/s1
InChIKeyHYLBJCWJBAFCRX-DQEYMECFSA-N
MW476.64 g/mol
LogP4.35
Rot. Bonds10

About methyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate (PubChem CID 24860490) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate
PubChem CID24860490
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Namemethyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C28H32N2O3S/c1-20(2)25(27(32)33-3)30-26(31)24(29)19-34-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24-25H,19,29H2,1-3H3,(H,30,31)/t24-,25-/m0/s1
InChIKeyHYLBJCWJBAFCRX-DQEYMECFSA-N
XLogP4.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate (CID 24860490) is methyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate?
The InChIKey is HYLBJCWJBAFCRX-DQEYMECFSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-20(2)25(27(32)33-3)30-26(31)24(29)19-34-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24-25H,19,29H2,1-3H3,(H,30,31)/t24-,25-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate has a molecular weight of 476.64 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 24860490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).