4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid

C15H19NO5S — CID 125153020

IUPAC4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid
SMILESC[C@@]1(NC(=O)CCc2ccc(C(=O)O)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO5S/c1-15(8-9-22(20,21)10-15)16-13(17)7-4-11-2-5-12(6-3-11)14(18)19/h2-3,5-6H,4,7-10H2,1H3,(H,16,17)(H,18,19)/t15-/m1/s1
InChIKeyRTSGZMFNYJZUQJ-OAHLLOKOSA-N
MW325.39 g/mol
LogP1.01
Rot. Bonds5

About 4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid

4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid (PubChem CID 125153020) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid
PubChem CID125153020
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid
SMILESC[C@@]1(NC(=O)CCc2ccc(C(=O)O)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO5S/c1-15(8-9-22(20,21)10-15)16-13(17)7-4-11-2-5-12(6-3-11)14(18)19/h2-3,5-6H,4,7-10H2,1H3,(H,16,17)(H,18,19)/t15-/m1/s1
InChIKeyRTSGZMFNYJZUQJ-OAHLLOKOSA-N
XLogP1.01
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid with MolForge

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Related Compounds

N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide
CID 78789298
4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 42905537
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60940763
2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 2555248
4-(methoxymethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 43020389
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
N-[3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 55583174
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
2-(dibenzylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 78761765
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)pentanamide
CID 43697288
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide
CID 38170568

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid (CID 125153020) is 4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid is C[C@@]1(NC(=O)CCc2ccc(C(=O)O)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is RTSGZMFNYJZUQJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-15(8-9-22(20,21)10-15)16-13(17)7-4-11-2-5-12(6-3-11)14(18)19/h2-3,5-6H,4,7-10H2,1H3,(H,16,17)(H,18,19)/t15-/m1/s1.
What are the key properties of 4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid?
4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 325.39 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 125153020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).