(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide

C15H19N3O6S — CID 51718279

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
SMILESC[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H19N3O6S/c1-9(16-15(20)18-11-4-5-25(21,22)7-11)14(19)17-10-2-3-12-13(6-10)24-8-23-12/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,17,19)(H2,16,18,20)/t9-,11+/m0/s1
InChIKeyQQWQYOCKZOKFRJ-GXSJLCMTSA-N
MW369.40 g/mol
LogP0.23
Rot. Bonds4

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide (PubChem CID 51718279) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
PubChem CID51718279
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
SMILESC[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H19N3O6S/c1-9(16-15(20)18-11-4-5-25(21,22)7-11)14(19)17-10-2-3-12-13(6-10)24-8-23-12/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,17,19)(H2,16,18,20)/t9-,11+/m0/s1
InChIKeyQQWQYOCKZOKFRJ-GXSJLCMTSA-N
XLogP0.23
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718280
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide
CID 75117772
N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39347045
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 75117674
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94017297
N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide
CID 4832522
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108985698
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 39336830
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736229
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668403
2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 167811081

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide (CID 51718279) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide is C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide?
The InChIKey is QQWQYOCKZOKFRJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-9(16-15(20)18-11-4-5-25(21,22)7-11)14(19)17-10-2-3-12-13(6-10)24-8-23-12/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,17,19)(H2,16,18,20)/t9-,11+/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide has a molecular weight of 369.40 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide is sourced from PubChem (CID 51718279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).