2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid

C13H21NO8 — CID 159990422

IUPAC2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid
SMILESCCC(O)CCC(CC(=O)N(CC(=O)O)CC(=O)O)C(=O)O
InChIInChI=1S/C13H21NO8/c1-2-9(15)4-3-8(13(21)22)5-10(16)14(6-11(17)18)7-12(19)20/h8-9,15H,2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyGEXQKEMTMYXANE-UHFFFAOYSA-N
MW319.31 g/mol
LogP-0.37
Rot. Bonds11

About 2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid

2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid (PubChem CID 159990422) has the molecular formula C13H21NO8 and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid
PubChem CID159990422
Molecular FormulaC13H21NO8
Molecular Weight319.31 g/mol
Exact Mass319.13
IUPAC Name2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid
SMILESCCC(O)CCC(CC(=O)N(CC(=O)O)CC(=O)O)C(=O)O
InChIInChI=1S/C13H21NO8/c1-2-9(15)4-3-8(13(21)22)5-10(16)14(6-11(17)18)7-12(19)20/h8-9,15H,2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyGEXQKEMTMYXANE-UHFFFAOYSA-N
XLogP-0.37
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-hydroxypentyl)pentanedioic acid
CID 134211777
(2R)-2-ethyl-5-hydroxyheptanedioic acid
CID 59616410
4-(diethylamino)-2-ethyl-4-oxobutanoic acid
CID 112515205
2-[[(2R)-2,5-dihydroxyheptyl]-methylamino]acetic acid
CID 175832916
2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid
CID 140660056
2-[carboxymethyl(propanoyl)amino]acetic acid
CID 18934284
octane-1,2,5,6-tetracarboxylic acid
CID 22439322
2-fluoro-5-hydroxyheptanoic acid
CID 141415145
2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid
CID 87214370
2-(5-hydroxyheptyl)hexanedioic acid
CID 134209805
(4S)-4-hydroxyhexanoic acid
CID 14057564
4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid
CID 142966078

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid (CID 159990422) is 2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid is CCC(O)CCC(CC(=O)N(CC(=O)O)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid?
The InChIKey is GEXQKEMTMYXANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO8/c1-2-9(15)4-3-8(13(21)22)5-10(16)14(6-11(17)18)7-12(19)20/h8-9,15H,2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid?
2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid has a molecular weight of 319.31 g/mol, XLogP of -0.37, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid is sourced from PubChem (CID 159990422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).