5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid

C23H29NO8 — CID 58203292

IUPAC5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid
SMILESO=C(O)CC(CCN(CC(=O)O)Cc1cccc(CO)c1O)Cc1cccc(CO)c1O
InChIInChI=1S/C23H29NO8/c25-13-18-5-1-3-16(22(18)31)9-15(10-20(27)28)7-8-24(12-21(29)30)11-17-4-2-6-19(14-26)23(17)32/h1-6,15,25-26,31-32H,7-14H2,(H,27,28)(H,29,30)
InChIKeyWCMJWFAFOPWTCI-UHFFFAOYSA-N
MW447.48 g/mol
LogP1.69
Rot. Bonds13

About 5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid

5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid (PubChem CID 58203292) has the molecular formula C23H29NO8 and a molecular weight of 447.48 g/mol. Its IUPAC name is 5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid.

Molecular Properties

Compound Name5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid
PubChem CID58203292
Molecular FormulaC23H29NO8
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid
SMILESO=C(O)CC(CCN(CC(=O)O)Cc1cccc(CO)c1O)Cc1cccc(CO)c1O
InChIInChI=1S/C23H29NO8/c25-13-18-5-1-3-16(22(18)31)9-15(10-20(27)28)7-8-24(12-21(29)30)11-17-4-2-6-19(14-26)23(17)32/h1-6,15,25-26,31-32H,7-14H2,(H,27,28)(H,29,30)
InChIKeyWCMJWFAFOPWTCI-UHFFFAOYSA-N
XLogP1.69
TPSA158.76 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 51.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 5242005
2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 58211762
2-[[(2R)-2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 58212128
2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid
CID 11449211
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
CID 107426429
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol
CID 143231603
2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid
CID 51352214
2-[naphthalen-1-ylmethyl(2-trimethylsilylethyl)amino]acetic acid
CID 154487989
2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid
CID 67617115
2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid
CID 67702803

Frequently Asked Questions

What is the IUPAC name of 5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid?
The IUPAC name of 5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid (CID 58203292) is 5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid.
What is the SMILES notation for 5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid?
The canonical SMILES for 5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid is O=C(O)CC(CCN(CC(=O)O)Cc1cccc(CO)c1O)Cc1cccc(CO)c1O.
What is the InChIKey of 5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid?
The InChIKey is WCMJWFAFOPWTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO8/c25-13-18-5-1-3-16(22(18)31)9-15(10-20(27)28)7-8-24(12-21(29)30)11-17-4-2-6-19(14-26)23(17)32/h1-6,15,25-26,31-32H,7-14H2,(H,27,28)(H,29,30).
What are the key properties of 5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid?
5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid has a molecular weight of 447.48 g/mol, XLogP of 1.69, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid is sourced from PubChem (CID 58203292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).