N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide

C18H28N2O3S — CID 119607212

IUPACN-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
SMILESCC(C)C(C)(CN)NC(=O)CCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H28N2O3S/c1-13(2)18(3,12-19)20-17(21)7-10-24-14-5-6-15-16(11-14)23-9-4-8-22-15/h5-6,11,13H,4,7-10,12,19H2,1-3H3,(H,20,21)
InChIKeyYUQZRAGBDDKDGD-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.82
Rot. Bonds7

About N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide

N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide (PubChem CID 119607212) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
PubChem CID119607212
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
SMILESCC(C)C(C)(CN)NC(=O)CCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H28N2O3S/c1-13(2)18(3,12-19)20-17(21)7-10-24-14-5-6-15-16(11-14)23-9-4-8-22-15/h5-6,11,13H,4,7-10,12,19H2,1-3H3,(H,20,21)
InChIKeyYUQZRAGBDDKDGD-UHFFFAOYSA-N
XLogP2.82
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119570732
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119608104
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 120505796
N-(2-amino-1-cyclopropylethyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 119615217
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119642255
N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide
CID 119659307
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 119606927
2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid
CID 115480116
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388063
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119642254

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide (CID 119607212) is N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide.
What is the SMILES notation for N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The canonical SMILES for N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide is CC(C)C(C)(CN)NC(=O)CCSc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The InChIKey is YUQZRAGBDDKDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-13(2)18(3,12-19)20-17(21)7-10-24-14-5-6-15-16(11-14)23-9-4-8-22-15/h5-6,11,13H,4,7-10,12,19H2,1-3H3,(H,20,21).
What are the key properties of N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide has a molecular weight of 352.50 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 N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide is sourced from PubChem (CID 119607212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).