2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid

C16H29N3O8 — CID 22943958

IUPAC2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid
SMILESCC(=O)CN(CCOO)CCN(CCN(CC(C)=O)CC(=O)O)CC(=O)O
InChIInChI=1S/C16H29N3O8/c1-13(20)9-18(7-8-27-26)4-3-17(11-15(22)23)5-6-19(10-14(2)21)12-16(24)25/h26H,3-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyFKPNFMLLPGXBBF-UHFFFAOYSA-N
MW391.42 g/mol
LogP-1.27
Rot. Bonds17

About 2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid

2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid (PubChem CID 22943958) has the molecular formula C16H29N3O8 and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid
PubChem CID22943958
Molecular FormulaC16H29N3O8
Molecular Weight391.42 g/mol
Exact Mass391.20
IUPAC Name2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid
SMILESCC(=O)CN(CCOO)CCN(CCN(CC(C)=O)CC(=O)O)CC(=O)O
InChIInChI=1S/C16H29N3O8/c1-13(20)9-18(7-8-27-26)4-3-17(11-15(22)23)5-6-19(10-14(2)21)12-16(24)25/h26H,3-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyFKPNFMLLPGXBBF-UHFFFAOYSA-N
XLogP-1.27
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid (CID 22943958) is 2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid is CC(=O)CN(CCOO)CCN(CCN(CC(C)=O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid?
The InChIKey is FKPNFMLLPGXBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O8/c1-13(20)9-18(7-8-27-26)4-3-17(11-15(22)23)5-6-19(10-14(2)21)12-16(24)25/h26H,3-12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid?
2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid has a molecular weight of 391.42 g/mol, XLogP of -1.27, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl(2-oxopropyl)amino]ethyl-[2-[2-hydroperoxyethyl(2-oxopropyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 22943958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).