7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid

C11H17NO6S — CID 165081744

IUPAC7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid
SMILESO=COCCNC(=O)C(CS)CC(=O)CCC(=O)O
InChIInChI=1S/C11H17NO6S/c13-7-18-4-3-12-11(17)8(6-19)5-9(14)1-2-10(15)16/h7-8,19H,1-6H2,(H,12,17)(H,15,16)
InChIKeyVFWMPPJBENYVQV-UHFFFAOYSA-N
MW291.32 g/mol
LogP-0.35
Rot. Bonds11

About 7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid

7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid (PubChem CID 165081744) has the molecular formula C11H17NO6S and a molecular weight of 291.32 g/mol. Its IUPAC name is 7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid.

Molecular Properties

Compound Name7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid
PubChem CID165081744
Molecular FormulaC11H17NO6S
Molecular Weight291.32 g/mol
Exact Mass291.08
IUPAC Name7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid
SMILESO=COCCNC(=O)C(CS)CC(=O)CCC(=O)O
InChIInChI=1S/C11H17NO6S/c13-7-18-4-3-12-11(17)8(6-19)5-9(14)1-2-10(15)16/h7-8,19H,1-6H2,(H,12,17)(H,15,16)
InChIKeyVFWMPPJBENYVQV-UHFFFAOYSA-N
XLogP-0.35
TPSA109.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid
CID 159575664
8-formyloxyoctanoic acid
CID 123773402
6-formyloxyhexanoic acid
CID 15269375
N-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide
CID 147047770
(4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid
CID 71459508
N-(2-methoxyethyl)-6-methyl-2-(3-methyl-2-oxobutyl)-4-oxoheptanamide
CID 164965899
(2R)-5-amino-N-(2-amino-2-oxoethyl)-4-oxo-2-(sulfanylmethyl)pentanamide
CID 177422147
21-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-18-oxohenicosanoic acid;19-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid;23-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-20-oxotricosanoic acid;16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;20-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid;18-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
CID 159521370
(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]nonadecanedioic acid
CID 58249279
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoic acid
CID 175962096
2-acetamidoethyl formate;N-(4-aminopentyl)acetamide;ethane
CID 144530873
(2R)-4-oxo-2-(sulfanylmethyl)-N-(4-trimethylsilylbutyl)pentanamide
CID 23630322

Frequently Asked Questions

What is the IUPAC name of 7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid?
The IUPAC name of 7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid (CID 165081744) is 7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid.
What is the SMILES notation for 7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid?
The canonical SMILES for 7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid is O=COCCNC(=O)C(CS)CC(=O)CCC(=O)O.
What is the InChIKey of 7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid?
The InChIKey is VFWMPPJBENYVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6S/c13-7-18-4-3-12-11(17)8(6-19)5-9(14)1-2-10(15)16/h7-8,19H,1-6H2,(H,12,17)(H,15,16).
What are the key properties of 7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid?
7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid has a molecular weight of 291.32 g/mol, XLogP of -0.35, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid is sourced from PubChem (CID 165081744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).