2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid

C22H28N2O8 — CID 19800414

IUPAC2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)N(CCN(Cc1ccccc1O)C(CO)C(=O)O)Cc1ccccc1O
InChIInChI=1S/C22H28N2O8/c25-13-17(21(29)30)23(11-15-5-1-3-7-19(15)27)9-10-24(18(14-26)22(31)32)12-16-6-2-4-8-20(16)28/h1-8,17-18,25-28H,9-14H2,(H,29,30)(H,31,32)
InChIKeyHHQQOURBJTWLCI-UHFFFAOYSA-N
MW448.47 g/mol
LogP0.29
Rot. Bonds13

About 2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid

2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid (PubChem CID 19800414) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid
PubChem CID19800414
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)N(CCN(Cc1ccccc1O)C(CO)C(=O)O)Cc1ccccc1O
InChIInChI=1S/C22H28N2O8/c25-13-17(21(29)30)23(11-15-5-1-3-7-19(15)27)9-10-24(18(14-26)22(31)32)12-16-6-2-4-8-20(16)28/h1-8,17-18,25-28H,9-14H2,(H,29,30)(H,31,32)
InChIKeyHHQQOURBJTWLCI-UHFFFAOYSA-N
XLogP0.29
TPSA162.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethylenediaminedi-o-hydroxyphenylacetic acid
CID 14432
N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid
CID 37336
Glycine, N,N'-(2-hydroxy-1,3-propanediyl)bis(N-((2-hydroxyphenyl)methyl)-
CID 44589
2-[[Benzyl(2-hydroxyethyl)amino]methyl]phenol;oxalic acid
CID 16189262
Glycine, N,N'-1,2-ethanediylbis(N-((2-hydroxyphenyl)methyl)-, dimethyl ester
CID 55308
Ferrate(1-), ((N,N'-1,2-ethanediylbis(N-((2-(hydroxy-kappaO)phenyl)methyl)glycinato-kappaN,kappaO))(4-))-, sodium (1:1), (OC-6-13)-
CID 137286741
Sodium ferriceddha
CID 131664350
O-Desmethyl-o-hydroxylacosamide
CID 156596912
Ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate
CID 10527266
Tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
CID 12069279
N-(Carboxymethyl)-N-(2-hydroxyphenyl)sarcosine
CID 81839
2-[2-[carboxymethyl(Phenylmethyl)amino]ethyl-[(2-Hydroxyphenyl)methyl]amino]ethanoic Acid
CID 46891677

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid (CID 19800414) is 2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid is O=C(O)C(CO)N(CCN(Cc1ccccc1O)C(CO)C(=O)O)Cc1ccccc1O.
What is the InChIKey of 2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid?
The InChIKey is HHQQOURBJTWLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8/c25-13-17(21(29)30)23(11-15-5-1-3-7-19(15)27)9-10-24(18(14-26)22(31)32)12-16-6-2-4-8-20(16)28/h1-8,17-18,25-28H,9-14H2,(H,29,30)(H,31,32).
What are the key properties of 2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid?
2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid has a molecular weight of 448.47 g/mol, XLogP of 0.29, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19800414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).