2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid

C18H17NO6 — CID 86664383

IUPAC2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid
SMILESO=C(O)CNC(=O)c1ccccc1.O=Cc1ccccc1CC(=O)O
InChIInChI=1S/C9H9NO3.C9H8O3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;10-6-8-4-2-1-3-7(8)5-9(11)12/h1-5H,6H2,(H,10,13)(H,11,12);1-4,6H,5H2,(H,11,12)
InChIKeyJMQYCCJDEBDHDQ-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.63
Rot. Bonds6

About 2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid

2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid (PubChem CID 86664383) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid.

Molecular Properties

Compound Name2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid
PubChem CID86664383
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid
SMILESO=C(O)CNC(=O)c1ccccc1.O=Cc1ccccc1CC(=O)O
InChIInChI=1S/C9H9NO3.C9H8O3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;10-6-8-4-2-1-3-7(8)5-9(11)12/h1-5H,6H2,(H,10,13)(H,11,12);1-4,6H,5H2,(H,11,12)
InChIKeyJMQYCCJDEBDHDQ-UHFFFAOYSA-N
XLogP1.63
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzamidoacetic acid;hydrofluoride
CID 174760685
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236
2-benzamidoacetic acid;prop-2-enamide
CID 175727656
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid
CID 174051759
2-[4-(benzamidomethyl)phenyl]acetic acid
CID 89464611
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
2-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]acetic acid
CID 108796240
N-[2-(hydroxymethylamino)ethyl]benzamide
CID 89240823
2-(2-bromo-3-formylphenyl)acetic acid
CID 175440752
2-(3-chloro-2-oxopropyl)benzaldehyde
CID 170836637

Frequently Asked Questions

What is the IUPAC name of 2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid?
The IUPAC name of 2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid (CID 86664383) is 2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid.
What is the SMILES notation for 2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid?
The canonical SMILES for 2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid is O=C(O)CNC(=O)c1ccccc1.O=Cc1ccccc1CC(=O)O.
What is the InChIKey of 2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid?
The InChIKey is JMQYCCJDEBDHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3.C9H8O3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;10-6-8-4-2-1-3-7(8)5-9(11)12/h1-5H,6H2,(H,10,13)(H,11,12);1-4,6H,5H2,(H,11,12).
What are the key properties of 2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid?
2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid has a molecular weight of 343.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid is sourced from PubChem (CID 86664383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).