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

C16H20N4O6S — CID 135737830

IUPAC[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@H](C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H20N4O6S/c1-4-17-16(23)19-14(21)10(3)26-15(22)9(2)18-13-11-7-5-6-8-12(11)27(24,25)20-13/h5-10H,4H2,1-3H3,(H,18,20)(H2,17,19,21,23)/t9-,10+/m0/s1
InChIKeyZQTIVCUOPHXIKJ-VHSXEESVSA-N
MW396.43 g/mol
LogP-0.11
Rot. Bonds5

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

[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135737830) has the molecular formula C16H20N4O6S and a molecular weight of 396.43 g/mol. Its IUPAC name is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135737830
Molecular FormulaC16H20N4O6S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@H](C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H20N4O6S/c1-4-17-16(23)19-14(21)10(3)26-15(22)9(2)18-13-11-7-5-6-8-12(11)27(24,25)20-13/h5-10H,4H2,1-3H3,(H,18,20)(H2,17,19,21,23)/t9-,10+/m0/s1
InChIKeyZQTIVCUOPHXIKJ-VHSXEESVSA-N
XLogP-0.11
TPSA143.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596448
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756826
[1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135582665
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136882193
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 135756507
[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
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757073
[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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135737830) is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@H](C)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is ZQTIVCUOPHXIKJ-VHSXEESVSA-N. The full InChI is InChI=1S/C16H20N4O6S/c1-4-17-16(23)19-14(21)10(3)26-15(22)9(2)18-13-11-7-5-6-8-12(11)27(24,25)20-13/h5-10H,4H2,1-3H3,(H,18,20)(H2,17,19,21,23)/t9-,10+/m0/s1.
What are the key properties of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 396.43 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135737830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).