2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride

C16H27ClN2O3S — CID 119957521

IUPAC2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride
SMILESCC(C)(CNC(=O)C(N)CCS(C)(=O)=O)Cc1ccccc1.Cl
InChIInChI=1S/C16H26N2O3S.ClH/c1-16(2,11-13-7-5-4-6-8-13)12-18-15(19)14(17)9-10-22(3,20)21;/h4-8,14H,9-12,17H2,1-3H3,(H,18,19);1H
InChIKeyORTDNOZRRWDCBA-UHFFFAOYSA-N
MW362.92 g/mol
LogP1.56
Rot. Bonds8

About 2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride

2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride (PubChem CID 119957521) has the molecular formula C16H27ClN2O3S and a molecular weight of 362.92 g/mol. Its IUPAC name is 2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride
PubChem CID119957521
Molecular FormulaC16H27ClN2O3S
Molecular Weight362.92 g/mol
Exact Mass362.14
IUPAC Name2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride
SMILESCC(C)(CNC(=O)C(N)CCS(C)(=O)=O)Cc1ccccc1.Cl
InChIInChI=1S/C16H26N2O3S.ClH/c1-16(2,11-13-7-5-4-6-8-13)12-18-15(19)14(17)9-10-22(3,20)21;/h4-8,14H,9-12,17H2,1-3H3,(H,18,19);1H
InChIKeyORTDNOZRRWDCBA-UHFFFAOYSA-N
XLogP1.56
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.92
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide
CID 119329650
3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid
CID 113307979
2-amino-N-(2,2-diphenylethyl)-4-methylsulfonylbutanamide
CID 119956068
2-amino-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957264
2-amino-N-[3-(3-chlorophenyl)-2,2-dimethylpropyl]pentanamide
CID 119339882
2-amino-N-[2-(3-fluorophenyl)-2-methylpropyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957543
2-amino-4-methylsulfonyl-N-(3-phenylbutyl)butanamide
CID 62987343
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
CID 119794372
2-amino-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-methylsulfonylbutanamide
CID 107860995
3-[(2-amino-4-phenylbutanoyl)amino]-2,2-dimethylpropanamide
CID 106276438
2-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylbutanamide
CID 106247844

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride?
The IUPAC name of 2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride (CID 119957521) is 2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride?
The canonical SMILES for 2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride is CC(C)(CNC(=O)C(N)CCS(C)(=O)=O)Cc1ccccc1.Cl.
What is the InChIKey of 2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride?
The InChIKey is ORTDNOZRRWDCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S.ClH/c1-16(2,11-13-7-5-4-6-8-13)12-18-15(19)14(17)9-10-22(3,20)21;/h4-8,14H,9-12,17H2,1-3H3,(H,18,19);1H.
What are the key properties of 2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride?
2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride has a molecular weight of 362.92 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride is sourced from PubChem (CID 119957521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).