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

C15H25ClN2O3S — CID 119331581

IUPAC(2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1cccc(OCCCNC(=O)[C@@H](N)CCSC)c1.Cl
InChIInChI=1S/C15H24N2O3S.ClH/c1-19-12-5-3-6-13(11-12)20-9-4-8-17-15(18)14(16)7-10-21-2;/h3,5-6,11,14H,4,7-10,16H2,1-2H3,(H,17,18);1H/t14-;/m0./s1
InChIKeyJMMCHTYMMFEPSJ-UQKRIMTDSA-N
MW348.90 g/mol
LogP2.08
Rot. Bonds10

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

(2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119331581) has the molecular formula C15H25ClN2O3S and a molecular weight of 348.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119331581
Molecular FormulaC15H25ClN2O3S
Molecular Weight348.90 g/mol
Exact Mass348.13
IUPAC Name(2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1cccc(OCCCNC(=O)[C@@H](N)CCSC)c1.Cl
InChIInChI=1S/C15H24N2O3S.ClH/c1-19-12-5-3-6-13(11-12)20-9-4-8-17-15(18)14(16)7-10-21-2;/h3,5-6,11,14H,4,7-10,16H2,1-2H3,(H,17,18);1H/t14-;/m0./s1
InChIKeyJMMCHTYMMFEPSJ-UQKRIMTDSA-N
XLogP2.08
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119298693
(2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119306639
(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104906757
2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide
CID 119273581
(2S)-2-amino-4-methylsulfanyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119296677
2-ethyl-N-[2-(3-methoxyphenoxy)ethyl]butanamide
CID 113099794
(2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335742
1-methoxy-3-(2-methylsulfanylethoxy)benzene
CID 103601143
2-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxypropanamide;hydrochloride
CID 120987025
2-amino-N-[2-(3,5-dimethoxyphenoxy)ethyl]-3-methoxypropanamide
CID 120992852
(2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride
CID 119900821
(2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 119324093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119331581) is (2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride is COc1cccc(OCCCNC(=O)[C@@H](N)CCSC)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is JMMCHTYMMFEPSJ-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H24N2O3S.ClH/c1-19-12-5-3-6-13(11-12)20-9-4-8-17-15(18)14(16)7-10-21-2;/h3,5-6,11,14H,4,7-10,16H2,1-2H3,(H,17,18);1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 348.90 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119331581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).