(3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

C14H15N2O4S- — CID 6966137

IUPAC(3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESO=C(C[C@@H]1SC[C@H](C(=O)[O-])NC1=O)NCc1ccccc1
InChIInChI=1S/C14H16N2O4S/c17-12(15-7-9-4-2-1-3-5-9)6-11-13(18)16-10(8-21-11)14(19)20/h1-5,10-11H,6-8H2,(H,15,17)(H,16,18)(H,19,20)/p-1/t10-,11+/m1/s1
InChIKeyVLPIZFYSXRGAQN-MNOVXSKESA-M
MW307.35 g/mol
LogP-0.96
Rot. Bonds5

About (3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

(3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (PubChem CID 6966137) has the molecular formula C14H15N2O4S- and a molecular weight of 307.35 g/mol. Its IUPAC name is (3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Name(3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
PubChem CID6966137
Molecular FormulaC14H15N2O4S-
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC Name(3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESO=C(C[C@@H]1SC[C@H](C(=O)[O-])NC1=O)NCc1ccccc1
InChIInChI=1S/C14H16N2O4S/c17-12(15-7-9-4-2-1-3-5-9)6-11-13(18)16-10(8-21-11)14(19)20/h1-5,10-11H,6-8H2,(H,15,17)(H,16,18)(H,19,20)/p-1/t10-,11+/m1/s1
InChIKeyVLPIZFYSXRGAQN-MNOVXSKESA-M
XLogP-0.96
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 3158850
N-benzyl-2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 1352347
(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid
CID 25323506
N-benzyl-2-[(2R)-3-oxopiperazin-2-yl]acetamide
CID 41385144
6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17190497
(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101775
6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17198316
N-benzyl-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 795021
2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-benzylacetamide
CID 1355205
N-benzyl-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 7678919
N-benzyl-2-[(5R)-4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide
CID 135952219
N-benzyl-2-(cyclobutylmethylamino)acetamide
CID 43298629

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of (3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (CID 6966137) is (3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for (3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for (3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is O=C(C[C@@H]1SC[C@H](C(=O)[O-])NC1=O)NCc1ccccc1.
What is the InChIKey of (3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The InChIKey is VLPIZFYSXRGAQN-MNOVXSKESA-M. The full InChI is InChI=1S/C14H16N2O4S/c17-12(15-7-9-4-2-1-3-5-9)6-11-13(18)16-10(8-21-11)14(19)20/h1-5,10-11H,6-8H2,(H,15,17)(H,16,18)(H,19,20)/p-1/t10-,11+/m1/s1.
What are the key properties of (3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
(3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate has a molecular weight of 307.35 g/mol, XLogP of -0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 6966137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).