3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C22H29N5O4S — CID 164613845

IUPAC3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(CCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C22H29N5O4S/c1-2-31-21(30)17-15-26-18(10-9-16-7-4-3-5-8-16)27-20(17)23-12-6-13-24-22(32)25-14-11-19(28)29/h3-5,7-8,15H,2,6,9-14H2,1H3,(H,28,29)(H,23,26,27)(H2,24,25,32)
InChIKeyWHHZQMOJGPQGSK-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.18
Rot. Bonds13

About 3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 164613845) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID164613845
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(CCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C22H29N5O4S/c1-2-31-21(30)17-15-26-18(10-9-16-7-4-3-5-8-16)27-20(17)23-12-6-13-24-22(32)25-14-11-19(28)29/h3-5,7-8,15H,2,6,9-14H2,1H3,(H,28,29)(H,23,26,27)(H2,24,25,32)
InChIKeyWHHZQMOJGPQGSK-UHFFFAOYSA-N
XLogP2.18
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372206
ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate
CID 100564365
ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid
CID 175430749
4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid
CID 24708096
ethyl 5-(2-hydroxybenzoyl)-2-(2-phenylethylamino)pyridine-3-carboxylate
CID 142747696
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 4-(2-phenylethylamino)quinoline-3-carboxylate
CID 709117
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
ethyl 2-ethyl-4-[2-(1-methyltriazol-4-yl)ethylamino]pyrimidine-5-carboxylate
CID 167984272
ethyl 4-(benzylamino)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 59517703
(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 90837125

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 164613845) is 3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is CCOC(=O)c1cnc(CCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O.
What is the InChIKey of 3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is WHHZQMOJGPQGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-2-31-21(30)17-15-26-18(10-9-16-7-4-3-5-8-16)27-20(17)23-12-6-13-24-22(32)25-14-11-19(28)29/h3-5,7-8,15H,2,6,9-14H2,1H3,(H,28,29)(H,23,26,27)(H2,24,25,32).
What are the key properties of 3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 459.57 g/mol, XLogP of 2.18, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 164613845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).