2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C9H16N2O5S — CID 61161627

IUPAC2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC(N)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O5S/c1-6(10)9(14)11(4-8(12)13)7-2-3-17(15,16)5-7/h6-7H,2-5,10H2,1H3,(H,12,13)
InChIKeyYKZMOLXKXYVNIE-UHFFFAOYSA-N
MW264.30 g/mol
LogP-1.57
Rot. Bonds4

About 2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 61161627) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID61161627
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC(N)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O5S/c1-6(10)9(14)11(4-8(12)13)7-2-3-17(15,16)5-7/h6-7H,2-5,10H2,1H3,(H,12,13)
InChIKeyYKZMOLXKXYVNIE-UHFFFAOYSA-N
XLogP-1.57
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243
2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60845215
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
2-[[(2S)-2-aminopropanoyl]-cyclohexylamino]acetic acid
CID 13089672
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid
CID 60843832
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[(3-amino-2,2,3-trimethylbutanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65269730
2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61198992
2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
CID 60845736
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-2-enoyl)amino]acetic acid
CID 60846246
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60830125

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 61161627) is 2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is CC(N)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is YKZMOLXKXYVNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-6(10)9(14)11(4-8(12)13)7-2-3-17(15,16)5-7/h6-7H,2-5,10H2,1H3,(H,12,13).
What are the key properties of 2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 264.30 g/mol, XLogP of -1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 61161627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).