3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid

C14H18N2O4S — CID 82897866

IUPAC3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)NC(=O)C1CSCCN1
InChIInChI=1S/C14H18N2O4S/c17-10-3-1-9(2-4-10)7-11(14(19)20)16-13(18)12-8-21-6-5-15-12/h1-4,11-12,15,17H,5-8H2,(H,16,18)(H,19,20)
InChIKeyBGTNGCQTORSYHI-UHFFFAOYSA-N
MW310.37 g/mol
LogP0.21
Rot. Bonds5

About 3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid

3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid (PubChem CID 82897866) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid
PubChem CID82897866
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)NC(=O)C1CSCCN1
InChIInChI=1S/C14H18N2O4S/c17-10-3-1-9(2-4-10)7-11(14(19)20)16-13(18)12-8-21-6-5-15-12/h1-4,11-12,15,17H,5-8H2,(H,16,18)(H,19,20)
InChIKeyBGTNGCQTORSYHI-UHFFFAOYSA-N
XLogP0.21
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
CID 43102486
2-(thiomorpholine-3-carbonylamino)butanoic acid
CID 82908141
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457379
(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid
CID 104905636
N-(1-thiophen-3-ylpropan-2-yl)thiomorpholine-3-carboxamide
CID 82908664
3-(4-hydroxyphenyl)-2-[[(3R)-piperidine-3-carbonyl]amino]propanoic acid
CID 81128319
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 24875551
cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40729381
3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
CID 43209785
(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69040594
(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
CID 11477989

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid (CID 82897866) is 3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid is O=C(O)C(Cc1ccc(O)cc1)NC(=O)C1CSCCN1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid?
The InChIKey is BGTNGCQTORSYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-10-3-1-9(2-4-10)7-11(14(19)20)16-13(18)12-8-21-6-5-15-12/h1-4,11-12,15,17H,5-8H2,(H,16,18)(H,19,20).
What are the key properties of 3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid?
3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid has a molecular weight of 310.37 g/mol, XLogP of 0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid is sourced from PubChem (CID 82897866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).