2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid

C18H21N3O5 — CID 71300819

IUPAC2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
SMILESNC(=O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O
InChIInChI=1S/C18H21N3O5/c19-17(24)15(11-5-1-3-7-13(11)22)20-9-10-21-16(18(25)26)12-6-2-4-8-14(12)23/h1-8,15-16,20-23H,9-10H2,(H2,19,24)(H,25,26)
InChIKeySKRAIHIDRNGIAK-UHFFFAOYSA-N
MW359.38 g/mol
LogP0.63
Rot. Bonds9

About 2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid

2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid (PubChem CID 71300819) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
PubChem CID71300819
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
SMILESNC(=O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O
InChIInChI=1S/C18H21N3O5/c19-17(24)15(11-5-1-3-7-13(11)22)20-9-10-21-16(18(25)26)12-6-2-4-8-14(12)23/h1-8,15-16,20-23H,9-10H2,(H2,19,24)(H,25,26)
InChIKeySKRAIHIDRNGIAK-UHFFFAOYSA-N
XLogP0.63
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.38
LogP ≤ 50.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 14432
2-(2-hydroxyethylamino)-2-(2-hydroxyphenyl)acetic acid
CID 129275046
2-[2-(dimethylamino)ethylamino]-2-(2-hydroxyphenyl)acetamide
CID 116684905
2-(2-hydroxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 116684995
2-(ethylamino)-2-(2-hydroxyphenyl)acetamide
CID 116684884
2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid
CID 158765005
2-[2-(diethylamino)ethylamino]-2-(2-hydroxyphenyl)acetamide
CID 116684899
2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 58038872
2-(2-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 116684979
2-(2-hydroxyphenyl)-2-(prop-2-enylamino)acetic acid
CID 116684987
ethyl 2-(2-hydroxyphenyl)-2-(propylamino)acetate
CID 116684887
2-(5-fluoro-2-hydroxyphenyl)-2-(propylamino)acetamide
CID 107698118

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid?
The IUPAC name of 2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid (CID 71300819) is 2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid is NC(=O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O.
What is the InChIKey of 2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid?
The InChIKey is SKRAIHIDRNGIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c19-17(24)15(11-5-1-3-7-13(11)22)20-9-10-21-16(18(25)26)12-6-2-4-8-14(12)23/h1-8,15-16,20-23H,9-10H2,(H2,19,24)(H,25,26).
What are the key properties of 2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid?
2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid has a molecular weight of 359.38 g/mol, XLogP of 0.63, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid is sourced from PubChem (CID 71300819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).