2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid

C18H20N2O6 — CID 66695132

IUPAC2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid
SMILESO=C(O)C(O)(NCCNC(O)(C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20N2O6/c21-15(22)17(25,13-7-3-1-4-8-13)19-11-12-20-18(26,16(23)24)14-9-5-2-6-10-14/h1-10,19-20,25-26H,11-12H2,(H,21,22)(H,23,24)
InChIKeyMMDFUZOQKWMCQM-UHFFFAOYSA-N
MW360.37 g/mol
LogP0.03
Rot. Bonds9

About 2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid

2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid (PubChem CID 66695132) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid
PubChem CID66695132
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid
SMILESO=C(O)C(O)(NCCNC(O)(C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20N2O6/c21-15(22)17(25,13-7-3-1-4-8-13)19-11-12-20-18(26,16(23)24)14-9-5-2-6-10-14/h1-10,19-20,25-26H,11-12H2,(H,21,22)(H,23,24)
InChIKeyMMDFUZOQKWMCQM-UHFFFAOYSA-N
XLogP0.03
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.37
LogP ≤ 50.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid?
The IUPAC name of 2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid (CID 66695132) is 2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for 2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid?
The canonical SMILES for 2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid is O=C(O)C(O)(NCCNC(O)(C(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid?
The InChIKey is MMDFUZOQKWMCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c21-15(22)17(25,13-7-3-1-4-8-13)19-11-12-20-18(26,16(23)24)14-9-5-2-6-10-14/h1-10,19-20,25-26H,11-12H2,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid?
2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid has a molecular weight of 360.37 g/mol, XLogP of 0.03, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(carboxy-hydroxy-phenylmethyl)amino]ethylamino]-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 66695132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).