2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid

C6H10N2O4S — CID 175024501

IUPAC2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid
SMILESCC(=O)N(C(=O)CN)C(S)C(=O)O
InChIInChI=1S/C6H10N2O4S/c1-3(9)8(4(10)2-7)5(13)6(11)12/h5,13H,2,7H2,1H3,(H,11,12)
InChIKeyVPNHOESMIVFGHO-UHFFFAOYSA-N
MW206.22 g/mol
LogP-1.34
Rot. Bonds3

About 2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid

2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid (PubChem CID 175024501) has the molecular formula C6H10N2O4S and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid
PubChem CID175024501
Molecular FormulaC6H10N2O4S
Molecular Weight206.22 g/mol
Exact Mass206.04
IUPAC Name2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid
SMILESCC(=O)N(C(=O)CN)C(S)C(=O)O
InChIInChI=1S/C6H10N2O4S/c1-3(9)8(4(10)2-7)5(13)6(11)12/h5,13H,2,7H2,1H3,(H,11,12)
InChIKeyVPNHOESMIVFGHO-UHFFFAOYSA-N
XLogP-1.34
TPSA100.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[acetyl-(2-aminoacetyl)amino]-2-aminoacetic acid
CID 174764731
2-[(2-aminoacetyl)-sulfanylamino]-2-hydroxyacetic acid
CID 156903782
N-acetyl-N-(1-aminopropan-2-yl)acetamide
CID 71330425
2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 67356332
4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid
CID 88756231
4-amino-3-sulfanylbutan-2-one
CID 54421211
acetic acid;3-amino-2-hydroxypropanoic acid
CID 172822941
(2S)-2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175272081
(2R)-2-[(2-aminoacetyl)-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 87582497
3-(diacetylamino)pentanedioic acid
CID 89234095
3-[(2-aminoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62852267
acetic acid;methanediamine
CID 162329452

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid?
The IUPAC name of 2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid (CID 175024501) is 2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid.
What is the SMILES notation for 2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid?
The canonical SMILES for 2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid is CC(=O)N(C(=O)CN)C(S)C(=O)O.
What is the InChIKey of 2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid?
The InChIKey is VPNHOESMIVFGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4S/c1-3(9)8(4(10)2-7)5(13)6(11)12/h5,13H,2,7H2,1H3,(H,11,12).
What are the key properties of 2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid?
2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid has a molecular weight of 206.22 g/mol, XLogP of -1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid is sourced from PubChem (CID 175024501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).