3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate

C14H19NO8-4 — CID 58454944

IUPAC3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate
SMILESCCN(CC(CC(=O)[O-])CC(=O)[O-])CC(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C14H23NO8/c1-2-15(7-9(3-11(16)17)4-12(18)19)8-10(5-13(20)21)6-14(22)23/h9-10H,2-8H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/p-4
InChIKeyJYSQNIAZRDTFMX-UHFFFAOYSA-J
MW329.31 g/mol
LogP-4.90
Rot. Bonds13

About 3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate

3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate (PubChem CID 58454944) has the molecular formula C14H19NO8-4 and a molecular weight of 329.31 g/mol. Its IUPAC name is 3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate.

Molecular Properties

Compound Name3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate
PubChem CID58454944
Molecular FormulaC14H19NO8-4
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate
SMILESCCN(CC(CC(=O)[O-])CC(=O)[O-])CC(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C14H23NO8/c1-2-15(7-9(3-11(16)17)4-12(18)19)8-10(5-13(20)21)6-14(22)23/h9-10H,2-8H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/p-4
InChIKeyJYSQNIAZRDTFMX-UHFFFAOYSA-J
XLogP-4.90
TPSA163.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-4.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N,N-diethylethanamine;methanol;acetate
CID 19101833
N,N-diethylethanamine;3-oxobutanoate
CID 19857191
magnesium bis(3-propylhexanoate)
CID 88756226
azanium 3-(hydroxymethyl)pentanoate
CID 140566748
sodium 4-hydroxy-3-(hydroxymethyl)butanoate
CID 87434725
N,N-diethylethanamine;2-methylprop-2-enoate;acetate
CID 23047096
zinc bis(3-ethylheptanoate)
CID 159696376
3-(4-aminobutyl)dodecanoate
CID 21259403
N',N'-diethylethane-1,2-diamine;gold(1+);2-methylpropanoate
CID 87289992
cadmium(2+);2-(diethylamino)ethanethiol;diacetate
CID 157171436
4-(diethylamino)butanoate;dihydrochloride
CID 21450375
(3S)-3-azaniumylpentanoate
CID 25417383

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate?
The IUPAC name of 3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate (CID 58454944) is 3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate.
What is the SMILES notation for 3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate?
The canonical SMILES for 3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate is CCN(CC(CC(=O)[O-])CC(=O)[O-])CC(CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate?
The InChIKey is JYSQNIAZRDTFMX-UHFFFAOYSA-J. The full InChI is InChI=1S/C14H23NO8/c1-2-15(7-9(3-11(16)17)4-12(18)19)8-10(5-13(20)21)6-14(22)23/h9-10H,2-8H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/p-4.
What are the key properties of 3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate?
3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate has a molecular weight of 329.31 g/mol, XLogP of -4.90, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate is sourced from PubChem (CID 58454944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).