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

C10H18N2O5S — CID 55105122

IUPAC3-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)NC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-7(9(13)14)6-11-10(15)12-8-2-4-18(16,17)5-3-8/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyDFRULWOHONIUKF-UHFFFAOYSA-N
MW278.33 g/mol
LogP-0.42
Rot. Bonds4

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

3-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 55105122) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid
PubChem CID55105122
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name3-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)NC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-7(9(13)14)6-11-10(15)12-8-2-4-18(16,17)5-3-8/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyDFRULWOHONIUKF-UHFFFAOYSA-N
XLogP-0.42
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid (CID 55105122) is 3-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid is CC(CNC(=O)NC1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is DFRULWOHONIUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-7(9(13)14)6-11-10(15)12-8-2-4-18(16,17)5-3-8/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 3-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid?
3-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 278.33 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55105122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).