2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid

C23H21ClN2O8 — CID 134107928

IUPAC2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](CC(=O)O)N(Cc2cc3c(cc2Cl)OCO3)C1=O
InChIInChI=1S/C23H21ClN2O8/c1-32-22(30)17(7-13-5-3-2-4-6-13)26-21(29)16(10-20(27)28)25(23(26)31)11-14-8-18-19(9-15(14)24)34-12-33-18/h2-6,8-9,16-17H,7,10-12H2,1H3,(H,27,28)/t16-,17-/m0/s1
InChIKeyIEVPQCRPWQVQBZ-IRXDYDNUSA-N
MW488.88 g/mol
LogP2.46
Rot. Bonds8

About 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid

2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid (PubChem CID 134107928) has the molecular formula C23H21ClN2O8 and a molecular weight of 488.88 g/mol. Its IUPAC name is 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid
PubChem CID134107928
Molecular FormulaC23H21ClN2O8
Molecular Weight488.88 g/mol
Exact Mass488.10
IUPAC Name2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](CC(=O)O)N(Cc2cc3c(cc2Cl)OCO3)C1=O
InChIInChI=1S/C23H21ClN2O8/c1-32-22(30)17(7-13-5-3-2-4-6-13)26-21(29)16(10-20(27)28)25(23(26)31)11-14-8-18-19(9-15(14)24)34-12-33-18/h2-6,8-9,16-17H,7,10-12H2,1H3,(H,27,28)/t16-,17-/m0/s1
InChIKeyIEVPQCRPWQVQBZ-IRXDYDNUSA-N
XLogP2.46
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid (CID 134107928) is 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid is COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](CC(=O)O)N(Cc2cc3c(cc2Cl)OCO3)C1=O.
What is the InChIKey of 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid?
The InChIKey is IEVPQCRPWQVQBZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H21ClN2O8/c1-32-22(30)17(7-13-5-3-2-4-6-13)26-21(29)16(10-20(27)28)25(23(26)31)11-14-8-18-19(9-15(14)24)34-12-33-18/h2-6,8-9,16-17H,7,10-12H2,1H3,(H,27,28)/t16-,17-/m0/s1.
What are the key properties of 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid?
2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid has a molecular weight of 488.88 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]acetic acid is sourced from PubChem (CID 134107928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).