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

C12H22N2O5S — CID 60839849

IUPAC2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)CC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O5S/c1-9(2)14(7-11(16)17)6-10(15)13-12(3)4-5-20(18,19)8-12/h9H,4-8H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyFRVUVNGNKUGBBF-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.53
Rot. Bonds6

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

2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid (PubChem CID 60839849) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
PubChem CID60839849
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)CC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O5S/c1-9(2)14(7-11(16)17)6-10(15)13-12(3)4-5-20(18,19)8-12/h9H,4-8H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyFRVUVNGNKUGBBF-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-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid with MolForge

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Related Compounds

2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60940763
2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237327
2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 51683459
3,3,3-trifluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 146124342
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
2-(dibenzylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 78761765
3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 62727568
2-[3-aminopropyl(methyl)amino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 81492930
2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838279
5-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)hexanamide
CID 82848148
2-[1-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442870

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid (CID 60839849) is 2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)CC(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid?
The InChIKey is FRVUVNGNKUGBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-9(2)14(7-11(16)17)6-10(15)13-12(3)4-5-20(18,19)8-12/h9H,4-8H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid?
2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]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-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60839849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).