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

C12H22N2O5S — CID 61201471

IUPAC2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)NC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-3-6-12(2,10(15)16)14-11(17)13-9-4-7-20(18,19)8-5-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyLOKRQQXJCAFFOM-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.51
Rot. Bonds5

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

2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid (PubChem CID 61201471) 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]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid
PubChem CID61201471
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)NC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-3-6-12(2,10(15)16)14-11(17)13-9-4-7-20(18,19)8-5-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyLOKRQQXJCAFFOM-UHFFFAOYSA-N
XLogP0.51
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclohexylcarbamoylamino)-2-methylpentanoic acid
CID 43619151
2-(cyclooctylcarbamoylamino)-2-methylpentanoic acid
CID 61181430
2-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]pentanoic acid
CID 61223431
2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid
CID 113364259
2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpentanoic acid
CID 62086192
2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid
CID 79380842
2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62822169
1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
CID 115673028
1-butyl-3-(1,1-dioxothian-4-yl)urea
CID 115585815
2-methyl-2-[(4-methylcyclohexyl)methylcarbamoylamino]pentanoic acid
CID 63244361
2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-2-methylpentanoic acid
CID 43619805
2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-2-methylpentanoic acid
CID 83019592

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid (CID 61201471) is 2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid is CCCC(C)(NC(=O)NC1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid?
The InChIKey is LOKRQQXJCAFFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-3-6-12(2,10(15)16)14-11(17)13-9-4-7-20(18,19)8-5-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid?
2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.51, 5 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]-2-methylpentanoic acid is sourced from PubChem (CID 61201471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).