2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid

C22H20N2O7S — CID 71536687

IUPAC2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid
SMILESCC(COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H20N2O7S/c1-13(21(28)24-18(22(29)30)10-19(25)26)11-31-17-8-4-15(5-9-17)20(27)14-2-6-16(7-3-14)23-12-32/h2-9,13,18H,10-11H2,1H3,(H,24,28)(H,25,26)(H,29,30)
InChIKeyBODVOWVXBAXHQD-UHFFFAOYSA-N
MW456.48 g/mol
LogP2.71
Rot. Bonds11

About 2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid

2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid (PubChem CID 71536687) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid
PubChem CID71536687
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC Name2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid
SMILESCC(COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H20N2O7S/c1-13(21(28)24-18(22(29)30)10-19(25)26)11-31-17-8-4-15(5-9-17)20(27)14-2-6-16(7-3-14)23-12-32/h2-9,13,18H,10-11H2,1H3,(H,24,28)(H,25,26)(H,29,30)
InChIKeyBODVOWVXBAXHQD-UHFFFAOYSA-N
XLogP2.71
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid
CID 71536965
5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid
CID 89471609
3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate
CID 162245326
methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate
CID 71538377
2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid
CID 123237285
7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid
CID 157205772
methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate
CID 152891758
2-methyl-N-[2-(methylamino)-2-oxoethyl]-3-[4-(4-methylbenzoyl)phenoxy]propanamide
CID 144556761
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide
CID 71536403
3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 144556805
(4-methylphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 786610
7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide
CID 157198973

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid (CID 71536687) is 2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid is CC(COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid?
The InChIKey is BODVOWVXBAXHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-13(21(28)24-18(22(29)30)10-19(25)26)11-31-17-8-4-15(5-9-17)20(27)14-2-6-16(7-3-14)23-12-32/h2-9,13,18H,10-11H2,1H3,(H,24,28)(H,25,26)(H,29,30).
What are the key properties of 2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid?
2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid has a molecular weight of 456.48 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 71536687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).