2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid

C10H13NO7S — CID 21179616

IUPAC2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CC1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H13NO7S/c12-8(3-6-1-2-19(17,18)5-6)11-7(10(15)16)4-9(13)14/h1-2,6-7H,3-5H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyGLMYJYHTAKNIAT-UHFFFAOYSA-N
MW291.28 g/mol
LogP-1.02
Rot. Bonds6

About 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid

2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid (PubChem CID 21179616) has the molecular formula C10H13NO7S and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid
PubChem CID21179616
Molecular FormulaC10H13NO7S
Molecular Weight291.28 g/mol
Exact Mass291.04
IUPAC Name2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CC1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H13NO7S/c12-8(3-6-1-2-19(17,18)5-6)11-7(10(15)16)4-9(13)14/h1-2,6-7H,3-5H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyGLMYJYHTAKNIAT-UHFFFAOYSA-N
XLogP-1.02
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid (CID 21179616) is 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid is O=C(O)CC(NC(=O)CC1C=CS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid?
The InChIKey is GLMYJYHTAKNIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO7S/c12-8(3-6-1-2-19(17,18)5-6)11-7(10(15)16)4-9(13)14/h1-2,6-7H,3-5H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid?
2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid has a molecular weight of 291.28 g/mol, XLogP of -1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid is sourced from PubChem (CID 21179616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).