2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid

C12H14N2O5S — CID 107435617

IUPAC2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
SMILESNC(=O)CN(CC(=O)O)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H14N2O5S/c13-11(15)8-14(9-12(16)17)20(18,19)7-6-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,13,15)(H,16,17)/b7-6+
InChIKeySMTGDRMOELQQII-VOTSOKGWSA-N
MW298.32 g/mol
LogP-0.14
Rot. Bonds7

About 2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid

2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid (PubChem CID 107435617) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
PubChem CID107435617
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
SMILESNC(=O)CN(CC(=O)O)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H14N2O5S/c13-11(15)8-14(9-12(16)17)20(18,19)7-6-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,13,15)(H,16,17)/b7-6+
InChIKeySMTGDRMOELQQII-VOTSOKGWSA-N
XLogP-0.14
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 723005
1-Phenylmethanesulfonyl-piperazine
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[(Benzylsulfonyl)amino]acetic acid
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2-(N-methyl2-phenylethenesulfonamido)acetic acid
CID 2526698
(R)-3-acetamido-2-(phenylmethylsulfonamido)propanoic acid
CID 45270952
2-(4-benzylsulfonylpiperazin-1-yl)-N-hydroxyacetamide
CID 54581108
2-[(3-Fluorophenyl)methylsulfonyl-methylamino]acetamide
CID 15118118
2-[(3-Fluorophenyl)methylsulfonyl-prop-2-enylamino]acetamide
CID 15118151
2-[Ethyl-[(3-fluorophenyl)methylsulfonyl]amino]acetamide
CID 15118164
2-[Ethyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetamide
CID 15118191
2-[(3-fluorophenyl)methylsulfonyl-methylamino]-N-hydroxyacetamide
CID 15118192
2-[2-Hydroxyethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118295

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid (CID 107435617) is 2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid is NC(=O)CN(CC(=O)O)S(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid?
The InChIKey is SMTGDRMOELQQII-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H14N2O5S/c13-11(15)8-14(9-12(16)17)20(18,19)7-6-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,13,15)(H,16,17)/b7-6+.
What are the key properties of 2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid?
2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid has a molecular weight of 298.32 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 107435617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).