methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate

C17H23NO6S — CID 39884610

IUPACmethyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(C(=O)Cc1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23NO6S/c1-12(17(20)24-3)18(14-8-9-25(21,22)11-14)16(19)10-13-4-6-15(23-2)7-5-13/h4-7,12,14H,8-11H2,1-3H3/t12-,14+/m1/s1
InChIKeyRRILABOJLBEAGA-OCCSQVGLSA-N
MW369.44 g/mol
LogP0.81
Rot. Bonds6

About methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate

methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate (PubChem CID 39884610) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
PubChem CID39884610
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Namemethyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(C(=O)Cc1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23NO6S/c1-12(17(20)24-3)18(14-8-9-25(21,22)11-14)16(19)10-13-4-6-15(23-2)7-5-13/h4-7,12,14H,8-11H2,1-3H3/t12-,14+/m1/s1
InChIKeyRRILABOJLBEAGA-OCCSQVGLSA-N
XLogP0.81
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate
CID 39884701
methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(2-methoxyphenyl)acetyl]amino]propanoate
CID 39884743
methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate
CID 39884728
methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
CID 39884758
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905302
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 42278613
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 71449031

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate (CID 39884610) is methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate is COC(=O)[C@@H](C)N(C(=O)Cc1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate?
The InChIKey is RRILABOJLBEAGA-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-12(17(20)24-3)18(14-8-9-25(21,22)11-14)16(19)10-13-4-6-15(23-2)7-5-13/h4-7,12,14H,8-11H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate?
methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate has a molecular weight of 369.44 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 39884610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).