(2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride

C17H29ClN2OS — CID 119307411

IUPAC(2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NC(C)CC(C)(C)c1ccccc1.Cl
InChIInChI=1S/C17H28N2OS.ClH/c1-13(19-16(20)15(18)10-11-21-4)12-17(2,3)14-8-6-5-7-9-14;/h5-9,13,15H,10-12,18H2,1-4H3,(H,19,20);1H/t13?,15-;/m0./s1
InChIKeyJWZMBBOAVWNXPF-LDCKTULKSA-N
MW344.95 g/mol
LogP3.36
Rot. Bonds8

About (2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119307411) has the molecular formula C17H29ClN2OS and a molecular weight of 344.95 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119307411
Molecular FormulaC17H29ClN2OS
Molecular Weight344.95 g/mol
Exact Mass344.17
IUPAC Name(2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NC(C)CC(C)(C)c1ccccc1.Cl
InChIInChI=1S/C17H28N2OS.ClH/c1-13(19-16(20)15(18)10-11-21-4)12-17(2,3)14-8-6-5-7-9-14;/h5-9,13,15H,10-12,18H2,1-4H3,(H,19,20);1H/t13?,15-;/m0./s1
InChIKeyJWZMBBOAVWNXPF-LDCKTULKSA-N
XLogP3.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.95
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814
(2R)-2-amino-4-methylsulfanyl-N-(2-phenylpropan-2-yl)butanamide
CID 114264096
(2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide
CID 119341140
2-methyl-3-(methylamino)-N-(4-methyl-4-phenylpentan-2-yl)propanamide
CID 119755787
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
(2S)-2-amino-N-(6-methylheptan-2-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119262982
(2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119318670
(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 173062166
(2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride
CID 119345770
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-4-methylsulfanylbutanamide
CID 103832925
methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
CID 140999668
(2R)-2-amino-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104908821

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride (CID 119307411) is (2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NC(C)CC(C)(C)c1ccccc1.Cl.
What is the InChIKey of (2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is JWZMBBOAVWNXPF-LDCKTULKSA-N. The full InChI is InChI=1S/C17H28N2OS.ClH/c1-13(19-16(20)15(18)10-11-21-4)12-17(2,3)14-8-6-5-7-9-14;/h5-9,13,15H,10-12,18H2,1-4H3,(H,19,20);1H/t13?,15-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 344.95 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119307411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).