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

C14H18N2O3S — CID 90859857

IUPAC[(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(=O)N1CCSCC1
InChIInChI=1S/C14H18N2O3S/c15-12(10-11-4-2-1-3-5-11)13(17)19-14(18)16-6-8-20-9-7-16/h1-5,12H,6-10,15H2/t12-/m0/s1
InChIKeyAFRDADAUKQWRID-LBPRGKRZSA-N
MW294.38 g/mol
LogP1.27
Rot. Bonds3

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

[(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate (PubChem CID 90859857) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is [(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate
PubChem CID90859857
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name[(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(=O)N1CCSCC1
InChIInChI=1S/C14H18N2O3S/c15-12(10-11-4-2-1-3-5-11)13(17)19-14(18)16-6-8-20-9-7-16/h1-5,12H,6-10,15H2/t12-/m0/s1
InChIKeyAFRDADAUKQWRID-LBPRGKRZSA-N
XLogP1.27
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 175525029
CID 175525029
2-amino-4-phenyl-1-thiomorpholin-4-ylbutan-1-one
CID 114925089
(2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one
CID 90702551
[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 57161238
benzyl 1,3-thiazolidine-3-carboxylate
CID 139958620
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
CID 90751504
4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid
CID 82905155
4-(2-amino-3-phenylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82904921
3-(4-hydroxyphenyl)-2-phenyl-1-thiomorpholin-4-ylpropan-1-one
CID 137342713
2-oxoethyl (2S)-2-amino-3-phenylpropanoate
CID 91086101
[(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate
CID 57240480

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate?
The IUPAC name of [(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate (CID 90859857) is [(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate.
What is the SMILES notation for [(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate?
The canonical SMILES for [(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate is N[C@@H](Cc1ccccc1)C(=O)OC(=O)N1CCSCC1.
What is the InChIKey of [(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate?
The InChIKey is AFRDADAUKQWRID-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O3S/c15-12(10-11-4-2-1-3-5-11)13(17)19-14(18)16-6-8-20-9-7-16/h1-5,12H,6-10,15H2/t12-/m0/s1.
What are the key properties of [(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate?
[(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate is sourced from PubChem (CID 90859857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).