2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane

C20H39N3O7 — CID 171546032

IUPAC2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane
SMILESCC.CC(=O)CN(CC=O)CCN(CCN(CC=O)CC(=O)O)CC(=O)O.CCC
InChIInChI=1S/C15H25N3O7.C3H8.C2H6/c1-13(21)10-17(6-8-19)4-2-16(11-14(22)23)3-5-18(7-9-20)12-15(24)25;1-3-2;1-2/h8-9H,2-7,10-12H2,1H3,(H,22,23)(H,24,25);3H2,1-2H3;1-2H3
InChIKeyHKBPOKWXLIZHBM-UHFFFAOYSA-N
MW433.55 g/mol
LogP0.49
Rot. Bonds16

About 2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane

2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane (PubChem CID 171546032) has the molecular formula C20H39N3O7 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane.

Molecular Properties

Compound Name2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane
PubChem CID171546032
Molecular FormulaC20H39N3O7
Molecular Weight433.55 g/mol
Exact Mass433.28
IUPAC Name2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane
SMILESCC.CC(=O)CN(CC=O)CCN(CCN(CC=O)CC(=O)O)CC(=O)O.CCC
InChIInChI=1S/C15H25N3O7.C3H8.C2H6/c1-13(21)10-17(6-8-19)4-2-16(11-14(22)23)3-5-18(7-9-20)12-15(24)25;1-3-2;1-2/h8-9H,2-7,10-12H2,1H3,(H,22,23)(H,24,25);3H2,1-2H3;1-2H3
InChIKeyHKBPOKWXLIZHBM-UHFFFAOYSA-N
XLogP0.49
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid
CID 57165525
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane
CID 144635961
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane
CID 164569892
2-[ethyl-[2-[ethyl(2-oxopropyl)amino]ethyl]amino]acetic acid
CID 134601961
sodium;2-[2-[bis(2-oxopropyl)amino]ethyl-(carboxymethyl)amino]acetic acid;iron(2+)
CID 25052150
2-[2-[methyl(2-oxopropyl)amino]ethyl-propylamino]acetic acid
CID 156737158
2-[2-[acetyl(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]acetic acid
CID 91150054
2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid
CID 166074882
2-[2-(dipropylamino)ethyl-propylamino]acetic acid
CID 155392910
Ca-DTPA
CID 86735184
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(2+)
CID 6396686
Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid
CID 131710950

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane?
The IUPAC name of 2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane (CID 171546032) is 2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane.
What is the SMILES notation for 2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane?
The canonical SMILES for 2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane is CC.CC(=O)CN(CC=O)CCN(CCN(CC=O)CC(=O)O)CC(=O)O.CCC.
What is the InChIKey of 2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane?
The InChIKey is HKBPOKWXLIZHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O7.C3H8.C2H6/c1-13(21)10-17(6-8-19)4-2-16(11-14(22)23)3-5-18(7-9-20)12-15(24)25;1-3-2;1-2/h8-9H,2-7,10-12H2,1H3,(H,22,23)(H,24,25);3H2,1-2H3;1-2H3.
What are the key properties of 2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane?
2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane has a molecular weight of 433.55 g/mol, XLogP of 0.49, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane is sourced from PubChem (CID 171546032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).