2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid

C15H21NO4S — CID 115480116

IUPAC2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid
SMILESCC(N)(CCCSc1ccc2c(c1)OCCCO2)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-15(16,14(17)18)6-2-9-21-11-4-5-12-13(10-11)20-8-3-7-19-12/h4-5,10H,2-3,6-9,16H2,1H3,(H,17,18)
InChIKeyZACVMLZNNYJCBA-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.52
Rot. Bonds6

About 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid

2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid (PubChem CID 115480116) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid
PubChem CID115480116
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid
SMILESCC(N)(CCCSc1ccc2c(c1)OCCCO2)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-15(16,14(17)18)6-2-9-21-11-4-5-12-13(10-11)20-8-3-7-19-12/h4-5,10H,2-3,6-9,16H2,1H3,(H,17,18)
InChIKeyZACVMLZNNYJCBA-UHFFFAOYSA-N
XLogP2.52
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 115480090
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2,2-dimethylhexan-1-amine
CID 106713347
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 119607212
7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 113318547
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol
CID 78961993
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388063

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid?
The IUPAC name of 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid (CID 115480116) is 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid.
What is the SMILES notation for 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid?
The canonical SMILES for 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid is CC(N)(CCCSc1ccc2c(c1)OCCCO2)C(=O)O.
What is the InChIKey of 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid?
The InChIKey is ZACVMLZNNYJCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(16,14(17)18)6-2-9-21-11-4-5-12-13(10-11)20-8-3-7-19-12/h4-5,10H,2-3,6-9,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid?
2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid is sourced from PubChem (CID 115480116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).