2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid

C21H23N3O5S — CID 10693882

IUPAC2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23N3O5S/c25-17(22-11-18(26)24-13-20(28)29)12-23-19(27)14-30-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,21H,11-14H2,(H,22,25)(H,23,27)(H,24,26)(H,28,29)
InChIKeyCBQGZNWJOPISMK-UHFFFAOYSA-N
MW429.50 g/mol
LogP0.94
Rot. Bonds11

About 2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 10693882) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid
PubChem CID10693882
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23N3O5S/c25-17(22-11-18(26)24-13-20(28)29)12-23-19(27)14-30-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,21H,11-14H2,(H,22,25)(H,23,27)(H,24,26)(H,28,29)
InChIKeyCBQGZNWJOPISMK-UHFFFAOYSA-N
XLogP0.94
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[(2-phenylsulfanylacetyl)amino]acetyl]amino]acetic acid
CID 43387626
2-benzhydrylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112777132
2-[[(2R)-2-amino-3-benzhydrylsulfanylpropanoyl]amino]acetic acid
CID 91976170
N-acetyl-2-benzhydrylsulfanylacetamide
CID 23347852
2-benzhydrylsulfanyl-N-[(2-chlorophenyl)methyl]acetamide
CID 47003835
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-ethylacetamide
CID 4799568
2-[[2-(1-phenylpropylcarbamoylamino)acetyl]amino]acetic acid
CID 62306268
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(2-hydroxypropyl)acetamide
CID 78856326
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[2-(methylamino)ethyl]acetamide
CID 119500116
2-[[2-[3-(2-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43387535
2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid
CID 43387450
sodium 2-benzhydrylsulfanylacetate
CID 23709373

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid (CID 10693882) is 2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is CBQGZNWJOPISMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c25-17(22-11-18(26)24-13-20(28)29)12-23-19(27)14-30-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,21H,11-14H2,(H,22,25)(H,23,27)(H,24,26)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 429.50 g/mol, XLogP of 0.94, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 10693882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).