ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate

C16H21N3O4S — CID 15679346

IUPACethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C16H21N3O4S/c1-3-23-16(22)12-7-5-9-19(12)15(21)10(2)18-13(20)11-6-4-8-17-14(11)24/h4,6,8,10,12H,3,5,7,9H2,1-2H3,(H,17,24)(H,18,20)/t10-,12-/m0/s1
InChIKeyHKOVOHBCUXIEDO-JQWIXIFHSA-N
MW351.43 g/mol
LogP1.42
Rot. Bonds5

About ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 15679346) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID15679346
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nameethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C16H21N3O4S/c1-3-23-16(22)12-7-5-9-19(12)15(21)10(2)18-13(20)11-6-4-8-17-14(11)24/h4,6,8,10,12H,3,5,7,9H2,1-2H3,(H,17,24)(H,18,20)/t10-,12-/m0/s1
InChIKeyHKOVOHBCUXIEDO-JQWIXIFHSA-N
XLogP1.42
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate 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

ethyl 1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 55006105
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
methyl (2R)-1-[(2S)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 93039678
(2R)-1-[2-[(2,3-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119372200
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate
CID 70039995
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456
(2S)-1-[(2S)-2-benzamidopropanoyl]pyrrolidine-2-carboxamide
CID 169260137
ethyl 1-(2-methoxypropanoyl)piperidine-2-carboxylate
CID 112688316

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate (CID 15679346) is ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1ccc[nH]c1=S.
What is the InChIKey of ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is HKOVOHBCUXIEDO-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-23-16(22)12-7-5-9-19(12)15(21)10(2)18-13(20)11-6-4-8-17-14(11)24/h4,6,8,10,12H,3,5,7,9H2,1-2H3,(H,17,24)(H,18,20)/t10-,12-/m0/s1.
What are the key properties of ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15679346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).