2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride

C16H20ClN3O5 — CID 173285467

IUPAC2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride
SMILESCCON=Cc1ccc([C@@]2(C)C(=O)N(CC(=O)O)C(=O)N2C)cc1.Cl
InChIInChI=1S/C16H19N3O5.ClH/c1-4-24-17-9-11-5-7-12(8-6-11)16(2)14(22)19(10-13(20)21)15(23)18(16)3;/h5-9H,4,10H2,1-3H3,(H,20,21);1H/t16-;/m0./s1
InChIKeyWDYGRMXHSXBEGE-NTISSMGPSA-N
MW369.81 g/mol
LogP1.67
Rot. Bonds6

About 2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride

2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride (PubChem CID 173285467) has the molecular formula C16H20ClN3O5 and a molecular weight of 369.81 g/mol. Its IUPAC name is 2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride
PubChem CID173285467
Molecular FormulaC16H20ClN3O5
Molecular Weight369.81 g/mol
Exact Mass369.11
IUPAC Name2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride
SMILESCCON=Cc1ccc([C@@]2(C)C(=O)N(CC(=O)O)C(=O)N2C)cc1.Cl
InChIInChI=1S/C16H19N3O5.ClH/c1-4-24-17-9-11-5-7-12(8-6-11)16(2)14(22)19(10-13(20)21)15(23)18(16)3;/h5-9H,4,10H2,1-3H3,(H,20,21);1H/t16-;/m0./s1
InChIKeyWDYGRMXHSXBEGE-NTISSMGPSA-N
XLogP1.67
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride (CID 173285467) is 2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride is CCON=Cc1ccc([C@@]2(C)C(=O)N(CC(=O)O)C(=O)N2C)cc1.Cl.
What is the InChIKey of 2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride?
The InChIKey is WDYGRMXHSXBEGE-NTISSMGPSA-N. The full InChI is InChI=1S/C16H19N3O5.ClH/c1-4-24-17-9-11-5-7-12(8-6-11)16(2)14(22)19(10-13(20)21)15(23)18(16)3;/h5-9H,4,10H2,1-3H3,(H,20,21);1H/t16-;/m0./s1.
What are the key properties of 2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride?
2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride has a molecular weight of 369.81 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[4-(ethoxyiminomethyl)phenyl]-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 173285467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).