2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid

C12H22N2O5S — CID 60839549

IUPAC2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid
SMILESCC(C)NC(=O)C(C)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O5S/c1-8(2)13-12(17)9(3)14(6-11(15)16)10-4-5-20(18,19)7-10/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyIMGMVROYSJBLOO-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.53
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid (PubChem CID 60839549) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid
PubChem CID60839549
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid
SMILESCC(C)NC(=O)C(C)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O5S/c1-8(2)13-12(17)9(3)14(6-11(15)16)10-4-5-20(18,19)7-10/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyIMGMVROYSJBLOO-UHFFFAOYSA-N
XLogP-0.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid with MolForge

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
CID 20986140
2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60845215
2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid
CID 65059686
2-[(1,1-dioxothiolan-3-yl)-(1-methylpiperidin-4-yl)amino]acetic acid
CID 65059016
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
CID 22680620
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
CID 108940820
2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid
CID 65059154
2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid
CID 65059109
2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid
CID 61207835
2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 20985922
2-[cyclopropyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 54945067

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid (CID 60839549) is 2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid is CC(C)NC(=O)C(C)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid?
The InChIKey is IMGMVROYSJBLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-8(2)13-12(17)9(3)14(6-11(15)16)10-4-5-20(18,19)7-10/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid has a molecular weight of 306.38 g/mol, XLogP of -0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid is sourced from PubChem (CID 60839549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).