[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate

C16H21N3O6S — CID 2475907

IUPAC[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
SMILESCC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NC(N)=O
InChIInChI=1S/C16H21N3O6S/c1-11(2)14(15(21)25-10-13(20)18-16(17)22)19-26(23,24)9-8-12-6-4-3-5-7-12/h3-9,11,14,19H,10H2,1-2H3,(H3,17,18,20,22)/b9-8+/t14-/m0/s1
InChIKeyITMUADQBPVEUHM-VFNNOXKTSA-N
MW383.43 g/mol
LogP0.34
Rot. Bonds8

About [2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate

[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate (PubChem CID 2475907) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
PubChem CID2475907
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
SMILESCC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NC(N)=O
InChIInChI=1S/C16H21N3O6S/c1-11(2)14(15(21)25-10-13(20)18-16(17)22)19-26(23,24)9-8-12-6-4-3-5-7-12/h3-9,11,14,19H,10H2,1-2H3,(H3,17,18,20,22)/b9-8+/t14-/m0/s1
InChIKeyITMUADQBPVEUHM-VFNNOXKTSA-N
XLogP0.34
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate (CID 2475907) is [2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate is CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NC(N)=O.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate?
The InChIKey is ITMUADQBPVEUHM-VFNNOXKTSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-11(2)14(15(21)25-10-13(20)18-16(17)22)19-26(23,24)9-8-12-6-4-3-5-7-12/h3-9,11,14,19H,10H2,1-2H3,(H3,17,18,20,22)/b9-8+/t14-/m0/s1.
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate?
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate has a molecular weight of 383.43 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate is sourced from PubChem (CID 2475907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).