sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate

C15H16N3NaO6S — CID 88657381

IUPACsodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
SMILESO=C([O-])CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1.[Na+]
InChIInChI=1S/C15H17N3O6S.Na/c19-11(16-6-12(20)18-8-14(22)23)7-17-13(21)9-25-15(24)10-4-2-1-3-5-10;/h1-5H,6-9H2,(H,16,19)(H,17,21)(H,18,20)(H,22,23);/q;+1/p-1
InChIKeyQPRSZTQMTNRIRD-UHFFFAOYSA-M
MW389.37 g/mol
LogP-5.34
Rot. Bonds9

About sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate

sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate (PubChem CID 88657381) has the molecular formula C15H16N3NaO6S and a molecular weight of 389.37 g/mol. Its IUPAC name is sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
PubChem CID88657381
Molecular FormulaC15H16N3NaO6S
Molecular Weight389.37 g/mol
Exact Mass389.07
IUPAC Namesodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
SMILESO=C([O-])CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1.[Na+]
InChIInChI=1S/C15H17N3O6S.Na/c19-11(16-6-12(20)18-8-14(22)23)7-17-13(21)9-25-15(24)10-4-2-1-3-5-10;/h1-5H,6-9H2,(H,16,19)(H,17,21)(H,18,20)(H,22,23);/q;+1/p-1
InChIKeyQPRSZTQMTNRIRD-UHFFFAOYSA-M
XLogP-5.34
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 5-5.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
CID 90452282
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
N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate
CID 59294796
S-(2-acetamido-2-oxoethyl) benzenecarbothioate
CID 12837857
2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane
CID 158374603
S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate
CID 118604279
S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate
CID 2371904
S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99
CID 46866287
2-[[2-[(2-phenylsulfanylacetyl)amino]acetyl]amino]acetic acid
CID 43387626
sodium 2-(carboxyamino)acetate
CID 58758121
(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid
CID 126726084
N-[2-[[2-[4-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]butylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 101335616

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate (CID 88657381) is sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate is O=C([O-])CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1.[Na+].
What is the InChIKey of sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The InChIKey is QPRSZTQMTNRIRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17N3O6S.Na/c19-11(16-6-12(20)18-8-14(22)23)7-17-13(21)9-25-15(24)10-4-2-1-3-5-10;/h1-5H,6-9H2,(H,16,19)(H,17,21)(H,18,20)(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 389.37 g/mol, XLogP of -5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 88657381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).