(3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid

C16H17N3O3S — CID 100569200

IUPAC(3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
SMILESCOc1cccc([C@@H](CC(=O)O)NC(=S)Nc2ccncc2)c1
InChIInChI=1S/C16H17N3O3S/c1-22-13-4-2-3-11(9-13)14(10-15(20)21)19-16(23)18-12-5-7-17-8-6-12/h2-9,14H,10H2,1H3,(H,20,21)(H2,17,18,19,23)/t14-/m1/s1
InChIKeyXUYPPWCHUUWDBG-CQSZACIVSA-N
MW331.40 g/mol
LogP2.59
Rot. Bonds6

About (3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid

(3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid (PubChem CID 100569200) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
PubChem CID100569200
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
SMILESCOc1cccc([C@@H](CC(=O)O)NC(=S)Nc2ccncc2)c1
InChIInChI=1S/C16H17N3O3S/c1-22-13-4-2-3-11(9-13)14(10-15(20)21)19-16(23)18-12-5-7-17-8-6-12/h2-9,14H,10H2,1H3,(H,20,21)(H2,17,18,19,23)/t14-/m1/s1
InChIKeyXUYPPWCHUUWDBG-CQSZACIVSA-N
XLogP2.59
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 133203238
(3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid
CID 100569952
3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 133203234
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 100572602
(3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid
CID 100570419
1-[1-(3-methoxyphenyl)ethyl]-3-phenylthiourea
CID 19675715
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea
CID 970275
3-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 16772233
(E)-3-(3-methoxyphenyl)-2-phenyl-N-pyridin-4-ylprop-2-enamide
CID 39953949

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid?
The IUPAC name of (3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid (CID 100569200) is (3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid?
The canonical SMILES for (3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid is COc1cccc([C@@H](CC(=O)O)NC(=S)Nc2ccncc2)c1.
What is the InChIKey of (3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid?
The InChIKey is XUYPPWCHUUWDBG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-22-13-4-2-3-11(9-13)14(10-15(20)21)19-16(23)18-12-5-7-17-8-6-12/h2-9,14H,10H2,1H3,(H,20,21)(H2,17,18,19,23)/t14-/m1/s1.
What are the key properties of (3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid?
(3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid has a molecular weight of 331.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid is sourced from PubChem (CID 100569200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).