(2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid

C16H21N3O4S — CID 119943356

IUPAC(2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid
SMILESCC(Sc1ncccc1C(=O)N[C@@H](C)C(=O)O)C(=O)N1CCCC1
InChIInChI=1S/C16H21N3O4S/c1-10(16(22)23)18-13(20)12-6-5-7-17-14(12)24-11(2)15(21)19-8-3-4-9-19/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,18,20)(H,22,23)/t10-,11?/m0/s1
InChIKeyMEALBXMYCGTDHX-VUWPPUDQSA-N
MW351.43 g/mol
LogP1.39
Rot. Bonds6

About (2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid

(2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid (PubChem CID 119943356) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is (2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid
PubChem CID119943356
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name(2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid
SMILESCC(Sc1ncccc1C(=O)N[C@@H](C)C(=O)O)C(=O)N1CCCC1
InChIInChI=1S/C16H21N3O4S/c1-10(16(22)23)18-13(20)12-6-5-7-17-14(12)24-11(2)15(21)19-8-3-4-9-19/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,18,20)(H,22,23)/t10-,11?/m0/s1
InChIKeyMEALBXMYCGTDHX-VUWPPUDQSA-N
XLogP1.39
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride
CID 120507456
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridine-3-carboxamide
CID 119452985
N-(2-methylpiperidin-3-yl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide
CID 120576283
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-N-(2-piperazin-1-ylethyl)pyridine-3-carboxamide;dihydrochloride
CID 119448048
2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 119519814
N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide
CID 86880663
2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 119638215
(2R)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]amino]propanoic acid
CID 119244244
2-tert-butylsulfanyl-N-propan-2-ylpyridine-3-carboxamide
CID 171108763
(2R)-2-(quinoline-5-carbonylamino)propanoic acid
CID 54990837
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
2-fluoro-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 61041045

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid (CID 119943356) is (2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid is CC(Sc1ncccc1C(=O)N[C@@H](C)C(=O)O)C(=O)N1CCCC1.
What is the InChIKey of (2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is MEALBXMYCGTDHX-VUWPPUDQSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-10(16(22)23)18-13(20)12-6-5-7-17-14(12)24-11(2)15(21)19-8-3-4-9-19/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,18,20)(H,22,23)/t10-,11?/m0/s1.
What are the key properties of (2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid?
(2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 351.43 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119943356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).