2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid

C21H18N2O7S — CID 71536965

IUPAC2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1)C(=O)O
InChIInChI=1S/C21H18N2O7S/c24-18(23-17(21(28)29)9-10-19(25)26)11-30-16-7-3-14(4-8-16)20(27)13-1-5-15(6-2-13)22-12-31/h1-8,17H,9-11H2,(H,23,24)(H,25,26)(H,28,29)
InChIKeyVKNRPUDTHCGDAR-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.46
Rot. Bonds11

About 2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid

2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid (PubChem CID 71536965) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid
PubChem CID71536965
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC Name2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1)C(=O)O
InChIInChI=1S/C21H18N2O7S/c24-18(23-17(21(28)29)9-10-19(25)26)11-30-16-7-3-14(4-8-16)20(27)13-1-5-15(6-2-13)22-12-31/h1-8,17H,9-11H2,(H,23,24)(H,25,26)(H,28,29)
InChIKeyVKNRPUDTHCGDAR-UHFFFAOYSA-N
XLogP2.46
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.46
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

5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid
CID 89471609
2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid
CID 71536687
5-methoxy-5-oxo-2-[(2-phenoxyacetyl)amino]pentanoic acid
CID 82780603
5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid
CID 58071578
5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
CID 157319659
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
2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid
CID 78910236
(2R)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822845
(2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 114004782
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431
(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid
CID 124931882

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid (CID 71536965) is 2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid?
The InChIKey is VKNRPUDTHCGDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7S/c24-18(23-17(21(28)29)9-10-19(25)26)11-30-16-7-3-14(4-8-16)20(27)13-1-5-15(6-2-13)22-12-31/h1-8,17H,9-11H2,(H,23,24)(H,25,26)(H,28,29).
What are the key properties of 2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid?
2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid has a molecular weight of 442.45 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 71536965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).