3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid

C11H18N2O8 — CID 11162546

IUPAC3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid
SMILESNC(CC(=O)O)(CC(=O)O)CC(N)(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H18N2O8/c12-10(1-6(14)15,2-7(16)17)5-11(13,3-8(18)19)4-9(20)21/h1-5,12-13H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyLFOFHAVALVVXQC-UHFFFAOYSA-N
MW306.27 g/mol
LogP-1.33
Rot. Bonds10

About 3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid

3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid (PubChem CID 11162546) has the molecular formula C11H18N2O8 and a molecular weight of 306.27 g/mol. Its IUPAC name is 3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid.

Molecular Properties

Compound Name3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid
PubChem CID11162546
Molecular FormulaC11H18N2O8
Molecular Weight306.27 g/mol
Exact Mass306.11
IUPAC Name3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid
SMILESNC(CC(=O)O)(CC(=O)O)CC(N)(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H18N2O8/c12-10(1-6(14)15,2-7(16)17)5-11(13,3-8(18)19)4-9(20)21/h1-5,12-13H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyLFOFHAVALVVXQC-UHFFFAOYSA-N
XLogP-1.33
TPSA201.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.27
LogP ≤ 5-1.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-3-(carboxymethyl)pentanedioic acid;hydrochloride
CID 141270736
3-amino-3-propylhexanoic acid
CID 64665150
2-amino-2-hydroxybutanedioic acid
CID 10313218
3-amino-3-carbamoylpentanedioic acid
CID 174790870
3-amino-3-(methoxymethyl)pentanoic acid
CID 64665153
3-amino-3,4-dimethylpentanoic acid
CID 53414110
tetrakis(2-aminoacetic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol
CID 157174364
2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid
CID 66559167
3-amino-3,4-bis(carboxymethyl)-4-(methylamino)hexanedioic acid
CID 18954505
3,3-diaminoheptanedioic acid
CID 54097463
3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid
CID 57266310
3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid
CID 19019303

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid?
The IUPAC name of 3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid (CID 11162546) is 3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid.
What is the SMILES notation for 3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid?
The canonical SMILES for 3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid is NC(CC(=O)O)(CC(=O)O)CC(N)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid?
The InChIKey is LFOFHAVALVVXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O8/c12-10(1-6(14)15,2-7(16)17)5-11(13,3-8(18)19)4-9(20)21/h1-5,12-13H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid?
3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid has a molecular weight of 306.27 g/mol, XLogP of -1.33, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid is sourced from PubChem (CID 11162546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).