2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid

C8H13N3O5S — CID 54123769

IUPAC2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid
SMILESCC(=O)SN(CC(=O)O)C(=O)CNC(=O)CN
InChIInChI=1S/C8H13N3O5S/c1-5(12)17-11(4-8(15)16)7(14)3-10-6(13)2-9/h2-4,9H2,1H3,(H,10,13)(H,15,16)
InChIKeyNPNWDGLMALKXQU-UHFFFAOYSA-N
MW263.27 g/mol
LogP-1.83
Rot. Bonds5

About 2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid

2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid (PubChem CID 54123769) has the molecular formula C8H13N3O5S and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid
PubChem CID54123769
Molecular FormulaC8H13N3O5S
Molecular Weight263.27 g/mol
Exact Mass263.06
IUPAC Name2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid
SMILESCC(=O)SN(CC(=O)O)C(=O)CNC(=O)CN
InChIInChI=1S/C8H13N3O5S/c1-5(12)17-11(4-8(15)16)7(14)3-10-6(13)2-9/h2-4,9H2,1H3,(H,10,13)(H,15,16)
InChIKeyNPNWDGLMALKXQU-UHFFFAOYSA-N
XLogP-1.83
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid (CID 54123769) is 2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid is CC(=O)SN(CC(=O)O)C(=O)CNC(=O)CN.
What is the InChIKey of 2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid?
The InChIKey is NPNWDGLMALKXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O5S/c1-5(12)17-11(4-8(15)16)7(14)3-10-6(13)2-9/h2-4,9H2,1H3,(H,10,13)(H,15,16).
What are the key properties of 2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid?
2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid has a molecular weight of 263.27 g/mol, XLogP of -1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetylsulfanyl-[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 54123769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).