3,3-diaminoheptanedioic acid

C7H14N2O4 — CID 54097463

IUPAC3,3-diaminoheptanedioic acid
SMILESNC(N)(CCCC(=O)O)CC(=O)O
InChIInChI=1S/C7H14N2O4/c8-7(9,4-6(12)13)3-1-2-5(10)11/h1-4,8-9H2,(H,10,11)(H,12,13)
InChIKeyMYCWQFQPXDCJKB-UHFFFAOYSA-N
MW190.20 g/mol
LogP-0.67
Rot. Bonds6

About 3,3-diaminoheptanedioic acid

3,3-diaminoheptanedioic acid (PubChem CID 54097463) has the molecular formula C7H14N2O4 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3,3-diaminoheptanedioic acid.

Molecular Properties

Compound Name3,3-diaminoheptanedioic acid
PubChem CID54097463
Molecular FormulaC7H14N2O4
Molecular Weight190.20 g/mol
Exact Mass190.10
IUPAC Name3,3-diaminoheptanedioic acid
SMILESNC(N)(CCCC(=O)O)CC(=O)O
InChIInChI=1S/C7H14N2O4/c8-7(9,4-6(12)13)3-1-2-5(10)11/h1-4,8-9H2,(H,10,11)(H,12,13)
InChIKeyMYCWQFQPXDCJKB-UHFFFAOYSA-N
XLogP-0.67
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3-diaminoheptanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-diaminoheptanedioic acid
CID 158684867
6,6,6-triaminohexanoic acid
CID 131720979
4,4-diaminododecanoic acid
CID 175505088
2,2-bis(3-aminopropyl)hexanedioic acid
CID 88846821
azane;2,2-diaminoheptanedioic acid
CID 174813114
4-(carboxymethyl)-4-(methylamino)octanedioic acid
CID 155261076
chloromethane;pentanedioic acid
CID 159659659
hydrazine;pentanedioic acid;dihydrate
CID 172730564
6-amino-5,5-dimethylhexanoic acid;hydrochloride
CID 175554592
bis(hexanedioic acid);piperazine
CID 159642331
5,5,6,6,6-pentafluorohexanoic acid
CID 12017059
5,5-difluorohexanoic acid
CID 53418167

Frequently Asked Questions

What is the IUPAC name of 3,3-diaminoheptanedioic acid?
The IUPAC name of 3,3-diaminoheptanedioic acid (CID 54097463) is 3,3-diaminoheptanedioic acid.
What is the SMILES notation for 3,3-diaminoheptanedioic acid?
The canonical SMILES for 3,3-diaminoheptanedioic acid is NC(N)(CCCC(=O)O)CC(=O)O.
What is the InChIKey of 3,3-diaminoheptanedioic acid?
The InChIKey is MYCWQFQPXDCJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4/c8-7(9,4-6(12)13)3-1-2-5(10)11/h1-4,8-9H2,(H,10,11)(H,12,13).
What are the key properties of 3,3-diaminoheptanedioic acid?
3,3-diaminoheptanedioic acid has a molecular weight of 190.20 g/mol, XLogP of -0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diaminoheptanedioic acid is sourced from PubChem (CID 54097463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).