(2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride

C14H21Cl3N2O2S — CID 119306639

IUPAC(2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCCCOc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C14H20Cl2N2O2S.ClH/c1-21-8-5-12(17)14(19)18-6-2-7-20-13-4-3-10(15)9-11(13)16;/h3-4,9,12H,2,5-8,17H2,1H3,(H,18,19);1H/t12-;/m0./s1
InChIKeyLGAOSCGFMRQQGV-YDALLXLXSA-N
MW387.76 g/mol
LogP3.38
Rot. Bonds9

About (2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119306639) has the molecular formula C14H21Cl3N2O2S and a molecular weight of 387.76 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119306639
Molecular FormulaC14H21Cl3N2O2S
Molecular Weight387.76 g/mol
Exact Mass386.04
IUPAC Name(2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCCCOc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C14H20Cl2N2O2S.ClH/c1-21-8-5-12(17)14(19)18-6-2-7-20-13-4-3-10(15)9-11(13)16;/h3-4,9,12H,2,5-8,17H2,1H3,(H,18,19);1H/t12-;/m0./s1
InChIKeyLGAOSCGFMRQQGV-YDALLXLXSA-N
XLogP3.38
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.76
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[3-(2,4-dichlorophenoxy)propyl]pentanamide
CID 119306648
(2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride
CID 119900821
4-amino-N-[3-(2,4-dichlorophenoxy)propyl]pentanamide;hydrochloride
CID 120561480
(2S)-2-amino-N-(5-chloro-2-propoxyphenyl)-4-methylsulfanylbutanamide
CID 61180506
(2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119331581
2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid
CID 54933483
N-(3-aminobutyl)-3-(2,4-dichlorophenoxy)propanamide;hydrochloride
CID 119498285
(2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 119324093
(2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 119321803
N-(3-aminooxypropyl)-2-(2,4-dichlorophenoxy)acetamide
CID 39401573
(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 104906873
(2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119290591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119306639) is (2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCCCOc1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is LGAOSCGFMRQQGV-YDALLXLXSA-N. The full InChI is InChI=1S/C14H20Cl2N2O2S.ClH/c1-21-8-5-12(17)14(19)18-6-2-7-20-13-4-3-10(15)9-11(13)16;/h3-4,9,12H,2,5-8,17H2,1H3,(H,18,19);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 387.76 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119306639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).