bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid

C31H44N2O10 — CID 174051759

IUPACbis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid
SMILESCCCCCC(=O)O.CCCCCCC(=O)O.O=C(O)CNC(=O)c1ccccc1.O=C(O)CNC(=O)c1ccccc1
InChIInChI=1S/2C9H9NO3.C7H14O2.C6H12O2/c2*11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-2-3-4-5-6-7(8)9;1-2-3-4-5-6(7)8/h2*1-5H,6H2,(H,10,13)(H,11,12);2-6H2,1H3,(H,8,9);2-5H2,1H3,(H,7,8)
InChIKeyVAHYSUUSOPDWME-UHFFFAOYSA-N
MW604.70 g/mol
LogP4.69
Rot. Bonds15

About bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid

bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid (PubChem CID 174051759) has the molecular formula C31H44N2O10 and a molecular weight of 604.70 g/mol. Its IUPAC name is bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid.

Molecular Properties

Compound Namebis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid
PubChem CID174051759
Molecular FormulaC31H44N2O10
Molecular Weight604.70 g/mol
Exact Mass604.30
IUPAC Namebis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid
SMILESCCCCCC(=O)O.CCCCCCC(=O)O.O=C(O)CNC(=O)c1ccccc1.O=C(O)CNC(=O)c1ccccc1
InChIInChI=1S/2C9H9NO3.C7H14O2.C6H12O2/c2*11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-2-3-4-5-6-7(8)9;1-2-3-4-5-6(7)8/h2*1-5H,6H2,(H,10,13)(H,11,12);2-6H2,1H3,(H,8,9);2-5H2,1H3,(H,7,8)
InChIKeyVAHYSUUSOPDWME-UHFFFAOYSA-N
XLogP4.69
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 54.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzamidoacetic acid;hydrofluoride
CID 174760685
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
benzamide;hexanoic acid
CID 19438402
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236
2-acetamidoacetic acid;octanoic acid
CID 174885803
N'-heptanoylbenzohydrazide
CID 4218130
N'-octanoylbenzohydrazide
CID 4227469
N'-nonanoylbenzohydrazide
CID 5163159
N-octadec-9-enylbenzamide
CID 54554566

Frequently Asked Questions

What is the IUPAC name of bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid?
The IUPAC name of bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid (CID 174051759) is bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid.
What is the SMILES notation for bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid?
The canonical SMILES for bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid is CCCCCC(=O)O.CCCCCCC(=O)O.O=C(O)CNC(=O)c1ccccc1.O=C(O)CNC(=O)c1ccccc1.
What is the InChIKey of bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid?
The InChIKey is VAHYSUUSOPDWME-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9NO3.C7H14O2.C6H12O2/c2*11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-2-3-4-5-6-7(8)9;1-2-3-4-5-6(7)8/h2*1-5H,6H2,(H,10,13)(H,11,12);2-6H2,1H3,(H,8,9);2-5H2,1H3,(H,7,8).
What are the key properties of bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid?
bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid has a molecular weight of 604.70 g/mol, XLogP of 4.69, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid is sourced from PubChem (CID 174051759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).