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

C15H25ClN2O2S — CID 119335742

IUPAC(2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(C)Oc1cccc(C)c1.Cl
InChIInChI=1S/C15H24N2O2S.ClH/c1-11-5-4-6-13(9-11)19-12(2)10-17-15(18)14(16)7-8-20-3;/h4-6,9,12,14H,7-8,10,16H2,1-3H3,(H,17,18);1H/t12?,14-;/m0./s1
InChIKeyOKSQBFFEXJUVSU-KQYRMMKASA-N
MW332.90 g/mol
LogP2.38
Rot. Bonds8

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

(2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119335742) has the molecular formula C15H25ClN2O2S and a molecular weight of 332.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119335742
Molecular FormulaC15H25ClN2O2S
Molecular Weight332.90 g/mol
Exact Mass332.13
IUPAC Name(2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(C)Oc1cccc(C)c1.Cl
InChIInChI=1S/C15H24N2O2S.ClH/c1-11-5-4-6-13(9-11)19-12(2)10-17-15(18)14(16)7-8-20-3;/h4-6,9,12,14H,7-8,10,16H2,1-3H3,(H,17,18);1H/t12?,14-;/m0./s1
InChIKeyOKSQBFFEXJUVSU-KQYRMMKASA-N
XLogP2.38
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335649
(2S)-2-amino-N-[2-(3-chlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119336983
(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide
CID 119335650
(2S)-2-amino-N-[2-(2-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335774
(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119328597
(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 119328598
(2S)-2-amino-N-[2-(3-methylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119301513
2-methyl-3-(methylamino)-N-[2-(3-methylphenoxy)propyl]propanamide;hydrochloride
CID 119804933
2-amino-N-[2-(3-bromophenoxy)propyl]pentanamide;hydrochloride
CID 119335567
2-amino-N-[2-(4-methylphenoxy)propyl]pentanamide;hydrochloride
CID 119290513
(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119311563
4-(aminomethyl)-N-[2-(3-methylphenoxy)propyl]benzamide;hydrochloride
CID 119335746

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119335742) is (2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCC(C)Oc1cccc(C)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is OKSQBFFEXJUVSU-KQYRMMKASA-N. The full InChI is InChI=1S/C15H24N2O2S.ClH/c1-11-5-4-6-13(9-11)19-12(2)10-17-15(18)14(16)7-8-20-3;/h4-6,9,12,14H,7-8,10,16H2,1-3H3,(H,17,18);1H/t12?,14-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 332.90 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119335742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).