ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate

C37H47N3O6S — CID 22788428

IUPACditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H47N3O6S/c1-35(2,3)45-32(42)23-22-30(34(44)46-36(4,5)6)40-31(41)24-39-33(43)29(38)25-47-37(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,29-30H,22-25,38H2,1-6H3,(H,39,43)(H,40,41)/t29-,30-/m0/s1
InChIKeyFGTJTUUUKQJHKM-KYJUHHDHSA-N
MW661.87 g/mol
LogP5.10
Rot. Bonds14

About ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate

ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate (PubChem CID 22788428) has the molecular formula C37H47N3O6S and a molecular weight of 661.87 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate
PubChem CID22788428
Molecular FormulaC37H47N3O6S
Molecular Weight661.87 g/mol
Exact Mass661.32
IUPAC Nameditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H47N3O6S/c1-35(2,3)45-32(42)23-22-30(34(44)46-36(4,5)6)40-31(41)24-39-33(43)29(38)25-47-37(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,29-30H,22-25,38H2,1-6H3,(H,39,43)(H,40,41)/t29-,30-/m0/s1
InChIKeyFGTJTUUUKQJHKM-KYJUHHDHSA-N
XLogP5.10
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.87
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate (CID 22788428) is ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate?
The InChIKey is FGTJTUUUKQJHKM-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H47N3O6S/c1-35(2,3)45-32(42)23-22-30(34(44)46-36(4,5)6)40-31(41)24-39-33(43)29(38)25-47-37(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,29-30H,22-25,38H2,1-6H3,(H,39,43)(H,40,41)/t29-,30-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate has a molecular weight of 661.87 g/mol, XLogP of 5.10, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate is sourced from PubChem (CID 22788428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).