2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid

C6H10N2O4S2 — CID 126678687

IUPAC2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid
SMILESCSSC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C6H10N2O4S2/c1-13-14-6(12)8-2-4(9)7-3-5(10)11/h2-3H2,1H3,(H,7,9)(H,8,12)(H,10,11)
InChIKeyCECSXPUNSXOYKU-UHFFFAOYSA-N
MW238.29 g/mol
LogP-0.09
Rot. Bonds5

About 2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid

2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid (PubChem CID 126678687) has the molecular formula C6H10N2O4S2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid
PubChem CID126678687
Molecular FormulaC6H10N2O4S2
Molecular Weight238.29 g/mol
Exact Mass238.01
IUPAC Name2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid
SMILESCSSC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C6H10N2O4S2/c1-13-14-6(12)8-2-4(9)7-3-5(10)11/h2-3H2,1H3,(H,7,9)(H,8,12)(H,10,11)
InChIKeyCECSXPUNSXOYKU-UHFFFAOYSA-N
XLogP-0.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Glycylglycine
CID 11163
Glycylglycylglycine
CID 11161
Glycyl-glycyl-glycyl-glycine
CID 69481
Glycylglycylglycine zwitterion
CID 6994044
N-Acetylglycylglycine
CID 97591
Glycine, glycylglycyl-N-methyl-
CID 333408
Mertiatide
CID 60778
Glycylglycine Hydrochloride
CID 83095
Sar-sar-OH
CID 7020237
Sar-Gly-OH
CID 7021859
N-Acetyltriglycine
CID 14252395
Glycylglycine hydrochloride monohydrate
CID 16219386

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid (CID 126678687) is 2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid is CSSC(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid?
The InChIKey is CECSXPUNSXOYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4S2/c1-13-14-6(12)8-2-4(9)7-3-5(10)11/h2-3H2,1H3,(H,7,9)(H,8,12)(H,10,11).
What are the key properties of 2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid?
2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid has a molecular weight of 238.29 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(methyldisulfanyl)carbonylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 126678687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).