2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid

C12H22N2O5S — CID 61201466

IUPAC2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)NC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-12(2,3)9(10(15)16)14-11(17)13-8-4-6-20(18,19)7-5-8/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyNUGHHVZWEUGJGX-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.36
Rot. Bonds3

About 2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid

2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 61201466) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID61201466
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)NC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-12(2,3)9(10(15)16)14-11(17)13-8-4-6-20(18,19)7-5-8/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyNUGHHVZWEUGJGX-UHFFFAOYSA-N
XLogP0.36
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 61201466) is 2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)NC1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is NUGHHVZWEUGJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-12(2,3)9(10(15)16)14-11(17)13-8-4-6-20(18,19)7-5-8/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid?
2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61201466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).