2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C15H26N4O9 — CID 19905978

IUPAC2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESNCCCN(CC(=O)O)C(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C15H26N4O9/c16-2-1-3-19(10-15(27)28)11(20)6-17(7-12(21)22)4-5-18(8-13(23)24)9-14(25)26/h1-10,16H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyWSYVHNFKOJGQKV-UHFFFAOYSA-N
MW406.39 g/mol
LogP-2.89
Rot. Bonds16

About 2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 19905978) has the molecular formula C15H26N4O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID19905978
Molecular FormulaC15H26N4O9
Molecular Weight406.39 g/mol
Exact Mass406.17
IUPAC Name2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESNCCCN(CC(=O)O)C(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C15H26N4O9/c16-2-1-3-19(10-15(27)28)11(20)6-17(7-12(21)22)4-5-18(8-13(23)24)9-14(25)26/h1-10,16H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyWSYVHNFKOJGQKV-UHFFFAOYSA-N
XLogP-2.89
TPSA202.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 5-2.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 19905978) is 2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is NCCCN(CC(=O)O)C(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is WSYVHNFKOJGQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O9/c16-2-1-3-19(10-15(27)28)11(20)6-17(7-12(21)22)4-5-18(8-13(23)24)9-14(25)26/h1-10,16H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 406.39 g/mol, XLogP of -2.89, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-aminopropyl(carboxymethyl)amino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 19905978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).