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

C11H21NO4S — CID 65062009

IUPAC2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C1CCS(=O)(=O)CC1)C(C)(C)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-4-12(11(2,3)10(13)14)9-5-7-17(15,16)8-6-9/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyLGQOESFJGTXVCB-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.75
Rot. Bonds4

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

2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid (PubChem CID 65062009) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid
PubChem CID65062009
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C1CCS(=O)(=O)CC1)C(C)(C)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-4-12(11(2,3)10(13)14)9-5-7-17(15,16)8-6-9/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyLGQOESFJGTXVCB-UHFFFAOYSA-N
XLogP0.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid
CID 79269055
2-[(1,1-dioxothian-4-yl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62822169
2-[(2-tert-butylcyclohexyl)-ethylamino]-2-methylpropanoic acid
CID 65061717
N-cyclopropyl-2-[(1,1-dioxothian-4-yl)amino]-N-ethylacetamide
CID 54957432
2-[(2,6-dimethylpiperidine-1-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 55123412
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821840
N-butyl-N-(1,1-dioxothian-4-yl)acetamide
CID 123376891
2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
CID 20986140
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
CID 63374753
2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid
CID 61201471
2-[ethyl-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-methylpropanoic acid
CID 115511164
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid (CID 65062009) is 2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid is CCN(C1CCS(=O)(=O)CC1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is LGQOESFJGTXVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-4-12(11(2,3)10(13)14)9-5-7-17(15,16)8-6-9/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid?
2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 263.36 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65062009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).