2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid

C12H22N2O5S — CID 62822169

IUPAC2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)NC1CCS(=O)(=O)CC1)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-4-14(12(2,3)10(15)16)11(17)13-9-5-7-20(18,19)8-6-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyOMKCWJBUNZGXSR-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.46
Rot. Bonds4

About 2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid

2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62822169) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID62822169
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)NC1CCS(=O)(=O)CC1)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-4-14(12(2,3)10(15)16)11(17)13-9-5-7-20(18,19)8-6-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyOMKCWJBUNZGXSR-UHFFFAOYSA-N
XLogP0.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

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Related Compounds

3-[tert-butyl-[(1,1-dioxothian-4-yl)carbamoyl]amino]propanoic acid
CID 61201640
2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid
CID 65062009
2-[ethyl-[(2-methylcyclopropyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62819971
2-[ethyl-[(5-oxopyrrolidin-3-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 106191674
2-[2-cyclopropylpropan-2-ylcarbamoyl(ethyl)amino]-2-methylpropanoic acid
CID 114111563
2-[ethyl-[(4-methylpiperazin-1-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 83020326
2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid
CID 61201471
2-[(2,6-dimethylpiperidin-1-yl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 83019830
3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201639
2-[ethyl(2-methylprop-2-enylcarbamoyl)amino]-2-methylpropanoic acid
CID 114618190
3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid
CID 61183235
3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 47238302

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid (CID 62822169) is 2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(C(=O)NC1CCS(=O)(=O)CC1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is OMKCWJBUNZGXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-4-14(12(2,3)10(15)16)11(17)13-9-5-7-20(18,19)8-6-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid?
2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62822169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).