[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate

C16H19N3O6 — CID 40843380

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)CC[C@H]1NC(=O)NC1=O
InChIInChI=1S/C16H19N3O6/c1-9(14(21)17-10-5-3-4-6-12(10)24-2)25-13(20)8-7-11-15(22)19-16(23)18-11/h3-6,9,11H,7-8H2,1-2H3,(H,17,21)(H2,18,19,22,23)/t9-,11+/m0/s1
InChIKeyCGNZQORDPLWFIF-GXSJLCMTSA-N
MW349.34 g/mol
LogP0.55
Rot. Bonds7

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate (PubChem CID 40843380) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate
PubChem CID40843380
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)CC[C@H]1NC(=O)NC1=O
InChIInChI=1S/C16H19N3O6/c1-9(14(21)17-10-5-3-4-6-12(10)24-2)25-13(20)8-7-11-15(22)19-16(23)18-11/h3-6,9,11H,7-8H2,1-2H3,(H,17,21)(H2,18,19,22,23)/t9-,11+/m0/s1
InChIKeyCGNZQORDPLWFIF-GXSJLCMTSA-N
XLogP0.55
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate
CID 39751757
2-(2,5-dioxoimidazolidin-4-yl)-N-(2-methoxyphenyl)acetamide
CID 47150286
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274399
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9066003
3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 75511825
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695474
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 46786760
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265946
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763591
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 7273832
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399903

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate (CID 40843380) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate is COc1ccccc1NC(=O)[C@H](C)OC(=O)CC[C@H]1NC(=O)NC1=O.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate?
The InChIKey is CGNZQORDPLWFIF-GXSJLCMTSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-9(14(21)17-10-5-3-4-6-12(10)24-2)25-13(20)8-7-11-15(22)19-16(23)18-11/h3-6,9,11H,7-8H2,1-2H3,(H,17,21)(H2,18,19,22,23)/t9-,11+/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate has a molecular weight of 349.34 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate is sourced from PubChem (CID 40843380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).