3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid

C10H16N2O8 — CID 54516734

IUPAC3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid
SMILESNC(CC(=O)O)(CC(=O)O)C(CC(=O)O)NCC(=O)O
InChIInChI=1S/C10H16N2O8/c11-10(2-7(15)16,3-8(17)18)5(1-6(13)14)12-4-9(19)20/h5,12H,1-4,11H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyYMXZGBWJWTWENI-UHFFFAOYSA-N
MW292.24 g/mol
LogP-1.85
Rot. Bonds10

About 3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid

3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid (PubChem CID 54516734) has the molecular formula C10H16N2O8 and a molecular weight of 292.24 g/mol. Its IUPAC name is 3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid.

Molecular Properties

Compound Name3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid
PubChem CID54516734
Molecular FormulaC10H16N2O8
Molecular Weight292.24 g/mol
Exact Mass292.09
IUPAC Name3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid
SMILESNC(CC(=O)O)(CC(=O)O)C(CC(=O)O)NCC(=O)O
InChIInChI=1S/C10H16N2O8/c11-10(2-7(15)16,3-8(17)18)5(1-6(13)14)12-4-9(19)20/h5,12H,1-4,11H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyYMXZGBWJWTWENI-UHFFFAOYSA-N
XLogP-1.85
TPSA187.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.24
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-(carboxymethylamino)propanedioic acid;hydrazine
CID 158445121
4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron
CID 173290187
3-amino-3-(aminomethyl)-4-hydroxypentanoic acid
CID 18940164
3-amino-3-(carboxymethyl)pentanedioic acid;hydrochloride
CID 141270736
3,3,4-tris(carboxymethyl)hexanedioic acid
CID 57274228
2-(1,1-diaminoethylamino)acetic acid
CID 87239108
2-[2-(carboxymethylamino)-1-hydroxy-2-oxoethyl]butanedioic acid
CID 24800405
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
sodium;4-amino-3,3-bis(carboxymethyl)hexanedioic acid;hydride
CID 173286235
(3R)-4,4-dimethyl-3-(methylamino)pentanoic acid;hydrochloride
CID 170900105
(1S)-1-aminopropane-1,2,3-tricarboxylic acid
CID 20605454
2-(carboxymethylamino)propanoic acid
CID 2764308

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid?
The IUPAC name of 3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid (CID 54516734) is 3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid.
What is the SMILES notation for 3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid?
The canonical SMILES for 3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid is NC(CC(=O)O)(CC(=O)O)C(CC(=O)O)NCC(=O)O.
What is the InChIKey of 3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid?
The InChIKey is YMXZGBWJWTWENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8/c11-10(2-7(15)16,3-8(17)18)5(1-6(13)14)12-4-9(19)20/h5,12H,1-4,11H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid?
3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid has a molecular weight of 292.24 g/mol, XLogP of -1.85, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid is sourced from PubChem (CID 54516734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).