2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid

C17H21N3O6 — CID 19932459

IUPAC2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C2NC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C17H21N3O6/c1-17(2,3)26-16(25)18-8-10-4-6-11(7-5-10)13-14(23)20(9-12(21)22)15(24)19-13/h4-7,13H,8-9H2,1-3H3,(H,18,25)(H,19,24)(H,21,22)
InChIKeyULGKYHVNMLBHTI-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.39
Rot. Bonds5

About 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid

2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid (PubChem CID 19932459) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid
PubChem CID19932459
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C2NC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C17H21N3O6/c1-17(2,3)26-16(25)18-8-10-4-6-11(7-5-10)13-14(23)20(9-12(21)22)15(24)19-13/h4-7,13H,8-9H2,1-3H3,(H,18,25)(H,19,24)(H,21,22)
InChIKeyULGKYHVNMLBHTI-UHFFFAOYSA-N
XLogP1.39
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4R)-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 125482450
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]phenyl]methyl]carbamate
CID 110457776
tert-butyl N-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]carbamate
CID 56636050
tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate
CID 138463428
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
tert-butyl N-(furan-3-ylmethyl)carbamate
CID 45091890
tert-butyl N-[[4-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
CID 22285081
2-[(4R)-4-(2-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 125482464
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
CID 107244230

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid (CID 19932459) is 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid is CC(C)(C)OC(=O)NCc1ccc(C2NC(=O)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The InChIKey is ULGKYHVNMLBHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-17(2,3)26-16(25)18-8-10-4-6-11(7-5-10)13-14(23)20(9-12(21)22)15(24)19-13/h4-7,13H,8-9H2,1-3H3,(H,18,25)(H,19,24)(H,21,22).
What are the key properties of 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid?
2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid has a molecular weight of 363.37 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 19932459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).