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

C12H22N2O5S — CID 61187496

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid
SMILESCCC(C)(C)NC(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O5S/c1-4-12(2,3)13-11(17)14(7-10(15)16)9-5-6-20(18,19)8-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyNAULAEXXIZRKHS-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.46
Rot. Bonds5

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

2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid (PubChem CID 61187496) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid
PubChem CID61187496
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid
SMILESCCC(C)(C)NC(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O5S/c1-4-12(2,3)13-11(17)14(7-10(15)16)9-5-6-20(18,19)8-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyNAULAEXXIZRKHS-UHFFFAOYSA-N
XLogP0.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid with MolForge

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Related Compounds

2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60830125
2-[cyclopentyl(2-methylbutan-2-ylcarbamoyl)amino]acetic acid
CID 61188941
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-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid
CID 61192801
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-yloxyethylcarbamoyl)amino]acetic acid
CID 104763782
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-2-enoyl)amino]acetic acid
CID 60846246
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60843993
3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 47238302
2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107000342

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid (CID 61187496) is 2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid is CCC(C)(C)NC(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid?
The InChIKey is NAULAEXXIZRKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-4-12(2,3)13-11(17)14(7-10(15)16)9-5-6-20(18,19)8-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid has a molecular weight of 306.38 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 61187496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).