3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid

C24H32N2O8 — CID 23205610

IUPAC3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid
SMILESCOc1ccc(CN(CCC(=O)O)CCN(CCC(=O)O)Cc2ccc(OC)c(O)c2)cc1O
InChIInChI=1S/C24H32N2O8/c1-33-21-5-3-17(13-19(21)27)15-25(9-7-23(29)30)11-12-26(10-8-24(31)32)16-18-4-6-22(34-2)20(28)14-18/h3-6,13-14,27-28H,7-12,15-16H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyHELPVZPXUMAVAS-UHFFFAOYSA-N
MW476.53 g/mol
LogP2.37
Rot. Bonds15

About 3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid

3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid (PubChem CID 23205610) has the molecular formula C24H32N2O8 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid
PubChem CID23205610
Molecular FormulaC24H32N2O8
Molecular Weight476.53 g/mol
Exact Mass476.22
IUPAC Name3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid
SMILESCOc1ccc(CN(CCC(=O)O)CCN(CCC(=O)O)Cc2ccc(OC)c(O)c2)cc1O
InChIInChI=1S/C24H32N2O8/c1-33-21-5-3-17(13-19(21)27)15-25(9-7-23(29)30)11-12-26(10-8-24(31)32)16-18-4-6-22(34-2)20(28)14-18/h3-6,13-14,27-28H,7-12,15-16H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyHELPVZPXUMAVAS-UHFFFAOYSA-N
XLogP2.37
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid
CID 65062420
4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 65058862
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 119744992
2-[ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]-N,N-dimethylacetamide
CID 82978813
3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-hydroxy-2-methylpropanoic acid
CID 160639510
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459
[(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
CID 135075238
3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid
CID 23996130
2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 79833184
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
3-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119301207

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid (CID 23205610) is 3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid is COc1ccc(CN(CCC(=O)O)CCN(CCC(=O)O)Cc2ccc(OC)c(O)c2)cc1O.
What is the InChIKey of 3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid?
The InChIKey is HELPVZPXUMAVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O8/c1-33-21-5-3-17(13-19(21)27)15-25(9-7-23(29)30)11-12-26(10-8-24(31)32)16-18-4-6-22(34-2)20(28)14-18/h3-6,13-14,27-28H,7-12,15-16H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid?
3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid has a molecular weight of 476.53 g/mol, XLogP of 2.37, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 23205610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).