2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane

C13H15NO5S — CID 158374603

IUPAC2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane
SMILESC.O=C(O)CNC(=O)C(=O)CSC(=O)c1ccccc1
InChIInChI=1S/C12H11NO5S.CH4/c14-9(11(17)13-6-10(15)16)7-19-12(18)8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,13,17)(H,15,16);1H4
InChIKeyGVAPDBXOWIDVTM-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.97
Rot. Bonds6

About 2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane

2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane (PubChem CID 158374603) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane.

Molecular Properties

Compound Name2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane
PubChem CID158374603
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane
SMILESC.O=C(O)CNC(=O)C(=O)CSC(=O)c1ccccc1
InChIInChI=1S/C12H11NO5S.CH4/c14-9(11(17)13-6-10(15)16)7-19-12(18)8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,13,17)(H,15,16);1H4
InChIKeyGVAPDBXOWIDVTM-UHFFFAOYSA-N
XLogP0.97
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid
CID 126726084
sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 88657381
2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
CID 11739812
2-benzamidoacetic acid;hydrofluoride
CID 174760685
S-(2-acetamido-2-oxoethyl) benzenecarbothioate
CID 12837857
N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate
CID 59294796
S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
CID 90452282
2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]acetic acid
CID 102299581
ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
CID 144727349
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236
S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate
CID 2371904
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane?
The IUPAC name of 2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane (CID 158374603) is 2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane.
What is the SMILES notation for 2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane?
The canonical SMILES for 2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane is C.O=C(O)CNC(=O)C(=O)CSC(=O)c1ccccc1.
What is the InChIKey of 2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane?
The InChIKey is GVAPDBXOWIDVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S.CH4/c14-9(11(17)13-6-10(15)16)7-19-12(18)8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,13,17)(H,15,16);1H4.
What are the key properties of 2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane?
2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane has a molecular weight of 297.33 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane is sourced from PubChem (CID 158374603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).