4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid

C14H18N2O3S — CID 82905155

IUPAC4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C14H18N2O3S/c15-11(8-10-4-2-1-3-5-10)13(17)16-6-7-20-9-12(16)14(18)19/h1-5,11-12H,6-9,15H2,(H,18,19)/t11-,12?/m0/s1
InChIKeyCCGRMKGWNDITBG-PXYINDEMSA-N
MW294.38 g/mol
LogP0.58
Rot. Bonds4

About 4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid

4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905155) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid
PubChem CID82905155
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C14H18N2O3S/c15-11(8-10-4-2-1-3-5-10)13(17)16-6-7-20-9-12(16)14(18)19/h1-5,11-12H,6-9,15H2,(H,18,19)/t11-,12?/m0/s1
InChIKeyCCGRMKGWNDITBG-PXYINDEMSA-N
XLogP0.58
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-amino-3-phenylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82904921
4-[(2R)-2-aminopentanoyl]thiomorpholine-3-carboxylic acid
CID 107570416
(4R)-3-(2-amino-4-phenylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 104984151
(4R)-3-[(2S)-2-amino-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 104984152
1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158237
1-(2-amino-3-phenylpropanoyl)-4-propylpiperidine-2-carboxylic acid
CID 18446235
(2S,4R)-1-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175819948
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
(2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid
CID 22958434
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid (CID 82905155) is 4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid is N[C@@H](Cc1ccccc1)C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is CCGRMKGWNDITBG-PXYINDEMSA-N. The full InChI is InChI=1S/C14H18N2O3S/c15-11(8-10-4-2-1-3-5-10)13(17)16-6-7-20-9-12(16)14(18)19/h1-5,11-12H,6-9,15H2,(H,18,19)/t11-,12?/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid?
4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).