N-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride

C17H31ClN2O3S — CID 119956671

IUPACN-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)C(N)CCS(C)(=O)=O.Cl
InChIInChI=1S/C17H30N2O3S.ClH/c1-19(16(20)15(18)3-4-23(2,21)22)11-17-8-12-5-13(9-17)7-14(6-12)10-17;/h12-15H,3-11,18H2,1-2H3;1H
InChIKeyAVOHSWUZQRYJDT-UHFFFAOYSA-N
MW378.97 g/mol
LogP1.85
Rot. Bonds6

About N-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride

N-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride (PubChem CID 119956671) has the molecular formula C17H31ClN2O3S and a molecular weight of 378.97 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride
PubChem CID119956671
Molecular FormulaC17H31ClN2O3S
Molecular Weight378.97 g/mol
Exact Mass378.17
IUPAC NameN-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)C(N)CCS(C)(=O)=O.Cl
InChIInChI=1S/C17H30N2O3S.ClH/c1-19(16(20)15(18)3-4-23(2,21)22)11-17-8-12-5-13(9-17)7-14(6-12)10-17;/h12-15H,3-11,18H2,1-2H3;1H
InChIKeyAVOHSWUZQRYJDT-UHFFFAOYSA-N
XLogP1.85
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.97
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantylmethyl)-2-amino-N-methylbutanamide
CID 54870796
4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid
CID 64894362
2-amino-N-methyl-4-methylsulfonyl-N-propylbutanamide
CID 43271338
N-(1-adamantylmethyl)-2-(azetidin-3-yl)-N-methylpropanamide
CID 116676401
(2S)-2-amino-N-methyl-N-(2-methylsulfonylethyl)pentanamide
CID 107570108
2-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-4-methylsulfonylbutanamide
CID 103827599
methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate
CID 54873448
ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46431460
N-(1-adamantylmethyl)-N-methylbutanamide
CID 60682666
2-amino-N,N-bis(3-methylbutyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119955717
2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid
CID 62638917
2-amino-N-methyl-4-methylsulfonyl-N-(1-propan-2-ylpiperidin-4-yl)butanamide
CID 60939711

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride?
The IUPAC name of N-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride (CID 119956671) is N-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride.
What is the SMILES notation for N-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride?
The canonical SMILES for N-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride is CN(CC12CC3CC(CC(C3)C1)C2)C(=O)C(N)CCS(C)(=O)=O.Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride?
The InChIKey is AVOHSWUZQRYJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3S.ClH/c1-19(16(20)15(18)3-4-23(2,21)22)11-17-8-12-5-13(9-17)7-14(6-12)10-17;/h12-15H,3-11,18H2,1-2H3;1H.
What are the key properties of N-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride?
N-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride has a molecular weight of 378.97 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride is sourced from PubChem (CID 119956671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).