2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid

C24H32N2O8 — CID 20717309

IUPAC2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CN(CCN(CCOO)C(COO)Cc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H32N2O8/c27-23(28)17-26(22(24(29)30)16-20-9-5-2-6-10-20)12-11-25(13-14-33-31)21(18-34-32)15-19-7-3-1-4-8-19/h1-10,21-22,31-32H,11-18H2,(H,27,28)(H,29,30)
InChIKeyFIHMSZOQBIIEMK-UHFFFAOYSA-N
MW476.53 g/mol
LogP1.96
Rot. Bonds17

About 2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid

2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid (PubChem CID 20717309) has the molecular formula C24H32N2O8 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid
PubChem CID20717309
Molecular FormulaC24H32N2O8
Molecular Weight476.53 g/mol
Exact Mass476.22
IUPAC Name2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CN(CCN(CCOO)C(COO)Cc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H32N2O8/c27-23(28)17-26(22(24(29)30)16-20-9-5-2-6-10-20)12-11-25(13-14-33-31)21(18-34-32)15-19-7-3-1-4-8-19/h1-10,21-22,31-32H,11-18H2,(H,27,28)(H,29,30)
InChIKeyFIHMSZOQBIIEMK-UHFFFAOYSA-N
XLogP1.96
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 51032861
(2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59895616
2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)
CID 10234221
3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 14581799
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea
CID 87470425
2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
CID 23728656
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
CID 160513351
CID 160513351
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid (CID 20717309) is 2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid is O=C(O)CN(CCN(CCOO)C(COO)Cc1ccccc1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid?
The InChIKey is FIHMSZOQBIIEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O8/c27-23(28)17-26(22(24(29)30)16-20-9-5-2-6-10-20)12-11-25(13-14-33-31)21(18-34-32)15-19-7-3-1-4-8-19/h1-10,21-22,31-32H,11-18H2,(H,27,28)(H,29,30).
What are the key properties of 2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid?
2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid has a molecular weight of 476.53 g/mol, XLogP of 1.96, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 20717309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).