[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C20H21N3O5S — CID 135596448

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C20H21N3O5S/c1-13(22-18-16-10-6-7-11-17(16)29(26,27)23-18)20(25)28-14(2)19(24)21-12-15-8-4-3-5-9-15/h3-11,13-14H,12H2,1-2H3,(H,21,24)(H,22,23)/t13-,14-/m0/s1
InChIKeyGOIRNOPJSJDAEM-KBPBESRZSA-N
MW415.47 g/mol
LogP1.36
Rot. Bonds6

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135596448) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135596448
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C20H21N3O5S/c1-13(22-18-16-10-6-7-11-17(16)29(26,27)23-18)20(25)28-14(2)19(24)21-12-15-8-4-3-5-9-15/h3-11,13-14H,12H2,1-2H3,(H,21,24)(H,22,23)/t13-,14-/m0/s1
InChIKeyGOIRNOPJSJDAEM-KBPBESRZSA-N
XLogP1.36
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596519
[1-(benzylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135870954
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135737830
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873
[1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135582665
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 135625180
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 137269143
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135798303
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756801
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 137024784
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702615
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757073

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135596448) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is GOIRNOPJSJDAEM-KBPBESRZSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13(22-18-16-10-6-7-11-17(16)29(26,27)23-18)20(25)28-14(2)19(24)21-12-15-8-4-3-5-9-15/h3-11,13-14H,12H2,1-2H3,(H,21,24)(H,22,23)/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 415.47 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135596448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).