2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid

C24H26N2O5S — CID 54211043

IUPAC2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid
SMILESCC(=O)SC(Cc1ccccc1)C(=O)NC1CCCc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C24H26N2O5S/c1-16(27)32-21(14-17-8-3-2-4-9-17)23(30)25-19-12-7-11-18-10-5-6-13-20(18)26(24(19)31)15-22(28)29/h2-6,8-10,13,19,21H,7,11-12,14-15H2,1H3,(H,25,30)(H,28,29)
InChIKeyPVYXHZJKRGHGLZ-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.82
Rot. Bonds7

About 2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid

2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid (PubChem CID 54211043) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid
PubChem CID54211043
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid
SMILESCC(=O)SC(Cc1ccccc1)C(=O)NC1CCCc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C24H26N2O5S/c1-16(27)32-21(14-17-8-3-2-4-9-17)23(30)25-19-12-7-11-18-10-5-6-13-20(18)26(24(19)31)15-22(28)29/h2-6,8-10,13,19,21H,7,11-12,14-15H2,1H3,(H,25,30)(H,28,29)
InChIKeyPVYXHZJKRGHGLZ-UHFFFAOYSA-N
XLogP2.82
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 139631503
2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid
CID 56994777
(4R,7R,12bS)-4-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinoline-7-carboxylic acid
CID 57190710
(3S,6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepine-3-carboxylic acid
CID 57167369
(12bS)-7-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 58604091
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid;hydrochloride
CID 13338738
2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid
CID 54197703
(4S)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
CID 18656843
methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate
CID 10503649
2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid
CID 54559604
(2R)-2-[[1-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
CID 6918344
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid (CID 54211043) is 2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid is CC(=O)SC(Cc1ccccc1)C(=O)NC1CCCc2ccccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid?
The InChIKey is PVYXHZJKRGHGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-16(27)32-21(14-17-8-3-2-4-9-17)23(30)25-19-12-7-11-18-10-5-6-13-20(18)26(24(19)31)15-22(28)29/h2-6,8-10,13,19,21H,7,11-12,14-15H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid?
2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid has a molecular weight of 454.55 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid is sourced from PubChem (CID 54211043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).