(3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

C19H26FN3O3S — CID 100850418

IUPAC(3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1)C(=O)NC(C)(C)C
InChIInChI=1S/C19H26FN3O3S/c1-11(16(24)23-19(2,3)4)21-17(25)14-10-27-15(18(26)22-14)9-12-7-5-6-8-13(12)20/h5-8,11,14-15H,9-10H2,1-4H3,(H,21,25)(H,22,26)(H,23,24)/t11-,14+,15-/m0/s1
InChIKeyDERLDKOWDMCSQE-GLQYFDAESA-N
MW395.50 g/mol
LogP1.39
Rot. Bonds5

About (3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

(3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 100850418) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is (3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID100850418
Molecular FormulaC19H26FN3O3S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC Name(3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1)C(=O)NC(C)(C)C
InChIInChI=1S/C19H26FN3O3S/c1-11(16(24)23-19(2,3)4)21-17(25)14-10-27-15(18(26)22-14)9-12-7-5-6-8-13(12)20/h5-8,11,14-15H,9-10H2,1-4H3,(H,21,25)(H,22,26)(H,23,24)/t11-,14+,15-/m0/s1
InChIKeyDERLDKOWDMCSQE-GLQYFDAESA-N
XLogP1.39
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-fluorophenyl)methyl]-N-(1-hydroxypropan-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 78856877
N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 120505485
(3S,6R)-6-[(2-fluorophenyl)methyl]-N-methoxy-5-oxothiomorpholine-3-carboxamide
CID 94014377
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide
CID 52536128
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide
CID 36741881
6-[(2-fluorophenyl)methyl]-5-oxo-N-phenylmethoxythiomorpholine-3-carboxamide
CID 42946181
6-[(2-fluorophenyl)methyl]-5-oxo-N-(pyrrolidin-2-ylmethyl)thiomorpholine-3-carboxamide;hydrochloride
CID 119509884
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(2-thiophen-2-ylethyl)thiomorpholine-3-carboxamide
CID 39975151
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-5-oxothiomorpholine-3-carboxamide
CID 32608934
6-[(2-fluorophenyl)methyl]-5-oxo-N-(2-piperazin-1-ylethyl)thiomorpholine-3-carboxamide
CID 119444906
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide
CID 94636001
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide
CID 51725639

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 100850418) is (3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is C[C@H](NC(=O)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1)C(=O)NC(C)(C)C.
What is the InChIKey of (3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is DERLDKOWDMCSQE-GLQYFDAESA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-11(16(24)23-19(2,3)4)21-17(25)14-10-27-15(18(26)22-14)9-12-7-5-6-8-13(12)20/h5-8,11,14-15H,9-10H2,1-4H3,(H,21,25)(H,22,26)(H,23,24)/t11-,14+,15-/m0/s1.
What are the key properties of (3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
(3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 100850418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).