5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid

C23H23N3O6S — CID 89471609

IUPAC5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid
SMILESCC(CC(=O)NC(CCC(N)=O)C(=O)O)Oc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C23H23N3O6S/c1-14(12-21(28)26-19(23(30)31)10-11-20(24)27)32-18-8-4-16(5-9-18)22(29)15-2-6-17(7-3-15)25-13-33/h2-9,14,19H,10-12H2,1H3,(H2,24,27)(H,26,28)(H,30,31)
InChIKeyJASVYFFASHMKJS-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.64
Rot. Bonds12

About 5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid

5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid (PubChem CID 89471609) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is 5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid
PubChem CID89471609
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid
SMILESCC(CC(=O)NC(CCC(N)=O)C(=O)O)Oc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C23H23N3O6S/c1-14(12-21(28)26-19(23(30)31)10-11-20(24)27)32-18-8-4-16(5-9-18)22(29)15-2-6-17(7-3-15)25-13-33/h2-9,14,19H,10-12H2,1H3,(H2,24,27)(H,26,28)(H,30,31)
InChIKeyJASVYFFASHMKJS-UHFFFAOYSA-N
XLogP2.64
TPSA148.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.64
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
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide
CID 71536403
methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate
CID 71538377
4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid
CID 163533837
5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid
CID 58071578
7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide
CID 157198973
5-amino-2-[3-(4-methylphenoxy)propanoylamino]-5-oxopentanoic acid
CID 108789938
(2R)-5-amino-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-5-oxopentanoic acid
CID 107829986
CID 68604008
CID 68604008
ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate
CID 144556802
5-amino-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 23278909
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid (CID 89471609) is 5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid is CC(CC(=O)NC(CCC(N)=O)C(=O)O)Oc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid?
The InChIKey is JASVYFFASHMKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-14(12-21(28)26-19(23(30)31)10-11-20(24)27)32-18-8-4-16(5-9-18)22(29)15-2-6-17(7-3-15)25-13-33/h2-9,14,19H,10-12H2,1H3,(H2,24,27)(H,26,28)(H,30,31).
What are the key properties of 5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid?
5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid has a molecular weight of 469.52 g/mol, XLogP of 2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 89471609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).