ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate

C16H25N3O5S — CID 9444779

IUPACethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@@H](C)C(=O)NCCN2C(=O)CSC2=O)C1
InChIInChI=1S/C16H25N3O5S/c1-3-24-15(22)12-5-4-7-18(9-12)11(2)14(21)17-6-8-19-13(20)10-25-16(19)23/h11-12H,3-10H2,1-2H3,(H,17,21)/t11-,12-/m0/s1
InChIKeyBRVBKLJFIRRKML-RYUDHWBXSA-N
MW371.46 g/mol
LogP0.46
Rot. Bonds7

About ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate

ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate (PubChem CID 9444779) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate
PubChem CID9444779
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Nameethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@@H](C)C(=O)NCCN2C(=O)CSC2=O)C1
InChIInChI=1S/C16H25N3O5S/c1-3-24-15(22)12-5-4-7-18(9-12)11(2)14(21)17-6-8-19-13(20)10-25-16(19)23/h11-12H,3-10H2,1-2H3,(H,17,21)/t11-,12-/m0/s1
InChIKeyBRVBKLJFIRRKML-RYUDHWBXSA-N
XLogP0.46
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate (CID 9444779) is ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN([C@@H](C)C(=O)NCCN2C(=O)CSC2=O)C1.
What is the InChIKey of ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate?
The InChIKey is BRVBKLJFIRRKML-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-3-24-15(22)12-5-4-7-18(9-12)11(2)14(21)17-6-8-19-13(20)10-25-16(19)23/h11-12H,3-10H2,1-2H3,(H,17,21)/t11-,12-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 9444779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).