3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid

C19H26N2O4S — CID 119241089

IUPAC3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)CN2CCCCCCC2=O)c1
InChIInChI=1S/C19H26N2O4S/c22-17(13-21-10-4-2-1-3-8-18(21)23)20-16-7-5-6-15(12-16)14-26-11-9-19(24)25/h5-7,12H,1-4,8-11,13-14H2,(H,20,22)(H,24,25)
InChIKeyGDYIFQFPLAFSAE-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.13
Rot. Bonds8

About 3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241089) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID119241089
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)CN2CCCCCCC2=O)c1
InChIInChI=1S/C19H26N2O4S/c22-17(13-21-10-4-2-1-3-8-18(21)23)20-16-7-5-6-15(12-16)14-26-11-9-19(24)25/h5-7,12H,1-4,8-11,13-14H2,(H,20,22)(H,24,25)
InChIKeyGDYIFQFPLAFSAE-UHFFFAOYSA-N
XLogP3.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]propanoic acid
CID 120613759
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
2-[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenoxy]acetic acid
CID 119224754
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241051
methyl 2-[3-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]phenyl]acetate
CID 99588705
N-(3-hydroxyphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 28789155
N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 28543386
N-(3-benzylsulfanylpropyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 74239482
methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate
CID 31321337
3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241080
3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241186

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid (CID 119241089) is 3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(NC(=O)CN2CCCCCCC2=O)c1.
What is the InChIKey of 3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is GDYIFQFPLAFSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c22-17(13-21-10-4-2-1-3-8-18(21)23)20-16-7-5-6-15(12-16)14-26-11-9-19(24)25/h5-7,12H,1-4,8-11,13-14H2,(H,20,22)(H,24,25).
What are the key properties of 3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 378.49 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).