[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

C19H25NO7S — CID 8739340

IUPAC[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)O[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C19H25NO7S/c1-4-5-14-6-7-16(17(10-14)25-3)26-11-18(21)27-13(2)19(22)20-15-8-9-28(23,24)12-15/h4-7,10,13,15H,8-9,11-12H2,1-3H3,(H,20,22)/b5-4+/t13-,15+/m1/s1
InChIKeyKCQZDQQVHGZBLP-GRJAPKLVSA-N
MW411.48 g/mol
LogP1.34
Rot. Bonds8

About [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (PubChem CID 8739340) has the molecular formula C19H25NO7S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
PubChem CID8739340
Molecular FormulaC19H25NO7S
Molecular Weight411.48 g/mol
Exact Mass411.14
IUPAC Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)O[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C19H25NO7S/c1-4-5-14-6-7-16(17(10-14)25-3)26-11-18(21)27-13(2)19(22)20-15-8-9-28(23,24)12-15/h4-7,10,13,15H,8-9,11-12H2,1-3H3,(H,20,22)/b5-4+/t13-,15+/m1/s1
InChIKeyKCQZDQQVHGZBLP-GRJAPKLVSA-N
XLogP1.34
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate with MolForge

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907861
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907801
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 8738968
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907856
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938185
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938210
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907753
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8739379
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8739360
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310643
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 11918636
1-cyanoethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 47004295

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (CID 8739340) is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The canonical SMILES for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is C/C=C/c1ccc(OCC(=O)O[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c(OC)c1.
What is the InChIKey of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The InChIKey is KCQZDQQVHGZBLP-GRJAPKLVSA-N. The full InChI is InChI=1S/C19H25NO7S/c1-4-5-14-6-7-16(17(10-14)25-3)26-11-18(21)27-13(2)19(22)20-15-8-9-28(23,24)12-15/h4-7,10,13,15H,8-9,11-12H2,1-3H3,(H,20,22)/b5-4+/t13-,15+/m1/s1.
What are the key properties of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate has a molecular weight of 411.48 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 8739340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).