(2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide

C20H26N2O2S — CID 119306583

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(COCCc2ccccc2)c1
InChIInChI=1S/C20H26N2O2S/c1-25-13-11-19(21)20(23)22-18-9-5-8-17(14-18)15-24-12-10-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15,21H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyGBMWBUZEVICMQJ-IBGZPJMESA-N
MW358.51 g/mol
LogP3.46
Rot. Bonds10

About (2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide (PubChem CID 119306583) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide
PubChem CID119306583
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(COCCc2ccccc2)c1
InChIInChI=1S/C20H26N2O2S/c1-25-13-11-19(21)20(23)22-18-9-5-8-17(14-18)15-24-12-10-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15,21H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyGBMWBUZEVICMQJ-IBGZPJMESA-N
XLogP3.46
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.46
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-phenylethoxymethyl)phenyl]pentanamide;hydrochloride
CID 119306590
(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
CID 119316029
(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-yloxymethyl)phenyl]butanamide
CID 119306285
(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride
CID 119343972
(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride
CID 119324021
(2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide
CID 119292469
2-amino-N-(3-hydroxyphenyl)-4-phenylbutanamide
CID 114927368
2-amino-2-(oxan-4-yl)-N-[3-(2-phenylethoxymethyl)phenyl]acetamide
CID 120790252
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-4-methylsulfanylbutanamide
CID 119289681
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide (CID 119306583) is (2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide is CSCC[C@H](N)C(=O)Nc1cccc(COCCc2ccccc2)c1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide?
The InChIKey is GBMWBUZEVICMQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-25-13-11-19(21)20(23)22-18-9-5-8-17(14-18)15-24-12-10-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15,21H2,1H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide has a molecular weight of 358.51 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide is sourced from PubChem (CID 119306583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).