(2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride

C15H24ClFN2O2S — CID 119345770

IUPAC(2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NC(C)CC(O)c1ccc(F)cc1.Cl
InChIInChI=1S/C15H23FN2O2S.ClH/c1-10(18-15(20)13(17)7-8-21-2)9-14(19)11-3-5-12(16)6-4-11;/h3-6,10,13-14,19H,7-9,17H2,1-2H3,(H,18,20);1H/t10?,13-,14?;/m0./s1
InChIKeyPRRWVTRVMBOJEJ-MQYABKEKSA-N
MW350.89 g/mol
LogP2.26
Rot. Bonds8

About (2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119345770) has the molecular formula C15H24ClFN2O2S and a molecular weight of 350.89 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119345770
Molecular FormulaC15H24ClFN2O2S
Molecular Weight350.89 g/mol
Exact Mass350.12
IUPAC Name(2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NC(C)CC(O)c1ccc(F)cc1.Cl
InChIInChI=1S/C15H23FN2O2S.ClH/c1-10(18-15(20)13(17)7-8-21-2)9-14(19)11-3-5-12(16)6-4-11;/h3-6,10,13-14,19H,7-9,17H2,1-2H3,(H,18,20);1H/t10?,13-,14?;/m0./s1
InChIKeyPRRWVTRVMBOJEJ-MQYABKEKSA-N
XLogP2.26
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-2-amino-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
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(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
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(2S)-2-amino-N-(6-methylheptan-2-yl)-4-methylsulfanylbutanamide
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(2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide
CID 61156330
2-amino-4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)butanamide;hydrochloride
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2-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxybutanamide
CID 81350017
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride (CID 119345770) is (2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NC(C)CC(O)c1ccc(F)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is PRRWVTRVMBOJEJ-MQYABKEKSA-N. The full InChI is InChI=1S/C15H23FN2O2S.ClH/c1-10(18-15(20)13(17)7-8-21-2)9-14(19)11-3-5-12(16)6-4-11;/h3-6,10,13-14,19H,7-9,17H2,1-2H3,(H,18,20);1H/t10?,13-,14?;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 350.89 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119345770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).