(3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid

C14H20N2O2S — CID 131872356

IUPAC(3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid
SMILESN[C@@H](CC(=O)O)Cc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C14H20N2O2S/c15-12(10-14(17)18)9-11-1-3-13(4-2-11)16-5-7-19-8-6-16/h1-4,12H,5-10,15H2,(H,17,18)/t12-/m1/s1
InChIKeyYTDRERKEYLURNR-GFCCVEGCSA-N
MW280.39 g/mol
LogP1.58
Rot. Bonds5

About (3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid

(3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid (PubChem CID 131872356) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid
PubChem CID131872356
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid
SMILESN[C@@H](CC(=O)O)Cc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C14H20N2O2S/c15-12(10-14(17)18)9-11-1-3-13(4-2-11)16-5-7-19-8-6-16/h1-4,12H,5-10,15H2,(H,17,18)/t12-/m1/s1
InChIKeyYTDRERKEYLURNR-GFCCVEGCSA-N
XLogP1.58
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

L-Phenylalanine, 4-(1-piperidinyl)-, beta-
CID 3054972
beta-Alanine, 3-(p-(bis(2-chloroethyl)amino)phenyl)-
CID 16052
4'-Dimethylaminophenylalanine
CID 3081973
4-[4-(Benzylamino)phenyl]butanoic acid
CID 10801924
Alanine, 3-(p-(bis(2-fluoroethyl)amino)phenyl)-
CID 20249
3-[[4-(Diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid
CID 5063717
2-(3-Fluoro-4-thiomorpholin-4-ylphenyl)acetic acid
CID 54078625
(2S)-2-Amino-3-(4-morpholin-4-ylphenyl)propanoic Acid
CID 69886113
2-Amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-lambda4-sulfanyl]-2-fluorobutanoic acid
CID 144748649
4-(Dimethylamino)phenylalanine
CID 238128
2-[1-[4-(Trifluoromethyl)phenyl]piperidin-2-yl]acetic acid
CID 62645978
2-[4-[4-(Trifluoromethyl)phenyl]thiomorpholin-3-yl]acetic acid
CID 66444710

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid?
The IUPAC name of (3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid (CID 131872356) is (3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid.
What is the SMILES notation for (3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid?
The canonical SMILES for (3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid is N[C@@H](CC(=O)O)Cc1ccc(N2CCSCC2)cc1.
What is the InChIKey of (3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid?
The InChIKey is YTDRERKEYLURNR-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O2S/c15-12(10-14(17)18)9-11-1-3-13(4-2-11)16-5-7-19-8-6-16/h1-4,12H,5-10,15H2,(H,17,18)/t12-/m1/s1.
What are the key properties of (3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid?
(3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid has a molecular weight of 280.39 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(4-thiomorpholin-4-ylphenyl)butanoic acid is sourced from PubChem (CID 131872356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).