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

C17H23NO5S — CID 39884701

IUPACmethyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(C(=O)Cc1cccc(C)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23NO5S/c1-12-5-4-6-14(9-12)10-16(19)18(13(2)17(20)23-3)15-7-8-24(21,22)11-15/h4-6,9,13,15H,7-8,10-11H2,1-3H3/t13-,15-/m1/s1
InChIKeyHARLPYRKPJMZCH-UKRRQHHQSA-N
MW353.44 g/mol
LogP1.11
Rot. Bonds5

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

methyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate (PubChem CID 39884701) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate
PubChem CID39884701
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Namemethyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(C(=O)Cc1cccc(C)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23NO5S/c1-12-5-4-6-14(9-12)10-16(19)18(13(2)17(20)23-3)15-7-8-24(21,22)11-15/h4-6,9,13,15H,7-8,10-11H2,1-3H3/t13-,15-/m1/s1
InChIKeyHARLPYRKPJMZCH-UKRRQHHQSA-N
XLogP1.11
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
CID 39884610
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
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883025
1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone
CID 64904976
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 113121597
2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113098206
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 108996895
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea
CID 108900776
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-(3-methylphenyl)acetamide
CID 113013706
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363950
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 110673351

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate (CID 39884701) is methyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate is COC(=O)[C@@H](C)N(C(=O)Cc1cccc(C)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate?
The InChIKey is HARLPYRKPJMZCH-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-12-5-4-6-14(9-12)10-16(19)18(13(2)17(20)23-3)15-7-8-24(21,22)11-15/h4-6,9,13,15H,7-8,10-11H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of methyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate?
methyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 353.44 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 39884701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).