(2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide

C18H23N3OS — CID 22805618

IUPAC(2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide
SMILESCN(C)c1ccc(NC(=O)[C@@H](N)CSCc2ccccc2)cc1
InChIInChI=1S/C18H23N3OS/c1-21(2)16-10-8-15(9-11-16)20-18(22)17(19)13-23-12-14-6-4-3-5-7-14/h3-11,17H,12-13,19H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyUCHVXHCYHSLPJN-KRWDZBQOSA-N
MW329.47 g/mol
LogP2.95
Rot. Bonds7

About (2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide

(2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide (PubChem CID 22805618) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is (2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide
PubChem CID22805618
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name(2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide
SMILESCN(C)c1ccc(NC(=O)[C@@H](N)CSCc2ccccc2)cc1
InChIInChI=1S/C18H23N3OS/c1-21(2)16-10-8-15(9-11-16)20-18(22)17(19)13-23-12-14-6-4-3-5-7-14/h3-11,17H,12-13,19H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyUCHVXHCYHSLPJN-KRWDZBQOSA-N
XLogP2.95
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 4095589
N-[4-(dimethylamino)phenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86933345
(2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid
CID 67589540
methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 102060390
(2S)-2-amino-N-[4-(dimethylamino)phenyl]-3-[4-(1-hydroxyethyl)phenyl]propanamide
CID 66751193
(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217
2-amino-N-[4-(dimethylamino)phenyl]-5-methoxypentanamide
CID 81082598
N-[4-[4-(dimethylamino)anilino]phenyl]-2-phenylacetamide
CID 112988673
N-[4-(dimethylamino)phenyl]-3-phenylpropanamide
CID 874810
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 55315696
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
(2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1181271

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide?
The IUPAC name of (2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide (CID 22805618) is (2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide.
What is the SMILES notation for (2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide?
The canonical SMILES for (2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide is CN(C)c1ccc(NC(=O)[C@@H](N)CSCc2ccccc2)cc1.
What is the InChIKey of (2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide?
The InChIKey is UCHVXHCYHSLPJN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-21(2)16-10-8-15(9-11-16)20-18(22)17(19)13-23-12-14-6-4-3-5-7-14/h3-11,17H,12-13,19H2,1-2H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide?
(2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide has a molecular weight of 329.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide is sourced from PubChem (CID 22805618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).