4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid

C12H23NO6S2 — CID 62083694

IUPAC4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO6S2/c1-10(2)13(7-3-4-12(14)15)21(18,19)11-5-8-20(16,17)9-6-11/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeySOXQPTCCQBTWQK-UHFFFAOYSA-N
MW341.45 g/mol
LogP0.47
Rot. Bonds7

About 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid

4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid (PubChem CID 62083694) has the molecular formula C12H23NO6S2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid
PubChem CID62083694
Molecular FormulaC12H23NO6S2
Molecular Weight341.45 g/mol
Exact Mass341.10
IUPAC Name4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO6S2/c1-10(2)13(7-3-4-12(14)15)21(18,19)11-5-8-20(16,17)9-6-11/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeySOXQPTCCQBTWQK-UHFFFAOYSA-N
XLogP0.47
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]propanoic acid
CID 62084051
3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid
CID 62827612
2-[butan-2-yl-(1,1-dioxothian-4-yl)sulfonylamino]acetic acid
CID 62083696
4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
CID 60828457
N-(3-chloropropyl)-N-propan-2-ylcyclopropanesulfonamide
CID 64552243
N-(3-hydroxypropyl)-N-propan-2-ylcyclohexanesulfonamide
CID 61066384
2-[cyclopentylsulfonyl(propan-2-yl)amino]acetic acid
CID 105360726
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]acetate
CID 55005731
4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid
CID 65058631
3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201639
N-ethyl-N-(2-hydroxyethyl)-1,1-dioxothiane-4-sulfonamide
CID 62086021
2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid
CID 116681750

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid (CID 62083694) is 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The InChIKey is SOXQPTCCQBTWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6S2/c1-10(2)13(7-3-4-12(14)15)21(18,19)11-5-8-20(16,17)9-6-11/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid?
4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid has a molecular weight of 341.45 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 62083694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).