3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid

C11H18N2O8 — CID 18954505

IUPAC3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid
SMILESCNC(CC(=O)O)(CC(=O)O)C(N)(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H18N2O8/c1-13-11(4-8(18)19,5-9(20)21)10(12,2-6(14)15)3-7(16)17/h13H,2-5,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyFZZBGDDZGGSOOJ-UHFFFAOYSA-N
MW306.27 g/mol
LogP-1.46
Rot. Bonds10

About 3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid

3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid (PubChem CID 18954505) has the molecular formula C11H18N2O8 and a molecular weight of 306.27 g/mol. Its IUPAC name is 3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid.

Molecular Properties

Compound Name3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid
PubChem CID18954505
Molecular FormulaC11H18N2O8
Molecular Weight306.27 g/mol
Exact Mass306.11
IUPAC Name3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid
SMILESCNC(CC(=O)O)(CC(=O)O)C(N)(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H18N2O8/c1-13-11(4-8(18)19,5-9(20)21)10(12,2-6(14)15)3-7(16)17/h13H,2-5,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyFZZBGDDZGGSOOJ-UHFFFAOYSA-N
XLogP-1.46
TPSA187.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.27
LogP ≤ 5-1.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-3-(carboxymethyl)pentanedioic acid;hydrochloride
CID 141270736
4-amino-3,3-dimethylbutanoic acid
CID 910834
3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid
CID 70416932
lithium;hydride;2-hydroxy-2-(methylamino)butanedioic acid
CID 174961649
3-(aminomethyl)-4-hydroxy-3-methylbutanoic acid;hydrochloride
CID 75476847
3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid
CID 11162546
3-amino-3-(aminomethyl)-4-hydroxypentanoic acid
CID 18940164
3-amino-3,4-dimethylpentanoic acid
CID 53414110
3-amino-3-propylhexanoic acid
CID 64665150
2-amino-2-hydroxybutanedioic acid
CID 10313218
3-amino-3-carbamoylpentanedioic acid
CID 174790870
(3S)-3-amino-5-ethyl-3-methylheptanoic acid
CID 87761055

Frequently Asked Questions

What is the IUPAC name of 3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid?
The IUPAC name of 3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid (CID 18954505) is 3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid.
What is the SMILES notation for 3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid?
The canonical SMILES for 3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid is CNC(CC(=O)O)(CC(=O)O)C(N)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid?
The InChIKey is FZZBGDDZGGSOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O8/c1-13-11(4-8(18)19,5-9(20)21)10(12,2-6(14)15)3-7(16)17/h13H,2-5,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid?
3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid has a molecular weight of 306.27 g/mol, XLogP of -1.46, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid is sourced from PubChem (CID 18954505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).