3,7-diaminoheptanoic acid

C7H16N2O2 — CID 4695301

IUPAC3,7-diaminoheptanoic acid
SMILESNCCCCC(N)CC(=O)O
InChIInChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)
InChIKeyPJDINCOFOROBQW-UHFFFAOYSA-N
MW160.22 g/mol
LogP-0.08
Rot. Bonds6

About 3,7-diaminoheptanoic acid

3,7-diaminoheptanoic acid (PubChem CID 4695301) has the molecular formula C7H16N2O2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 3,7-diaminoheptanoic acid.

Molecular Properties

Compound Name3,7-diaminoheptanoic acid
PubChem CID4695301
Molecular FormulaC7H16N2O2
Molecular Weight160.22 g/mol
Exact Mass160.12
IUPAC Name3,7-diaminoheptanoic acid
SMILESNCCCCC(N)CC(=O)O
InChIInChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)
InChIKeyPJDINCOFOROBQW-UHFFFAOYSA-N
XLogP-0.08
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3,7-diaminoheptanoic acid;dihydrochloride
CID 121234002
(3R)-3,6-diaminohexanoic acid;3,6-diaminohexanoic acid
CID 87126167
3-aminodocosanedioic acid
CID 57269564
3-amino-12-hydroxydodecanoic acid
CID 146253643
(3S)-3,7-diaminoheptanamide
CID 165481888
azane;3,5-diaminopentanoic acid
CID 173202896
3-aminononanoic acid
CID 2832746
4,9-diaminononanoic acid
CID 88791042
10-amino-3-methyldecanoic acid
CID 2832731
azane;3,5-diaminopentanoic acid;iron;hydrate
CID 173139840
(2R)-2-aminobutanedioic acid;(2R)-2,6-diaminohexanoic acid
CID 133109130
2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)
CID 138592337

Frequently Asked Questions

What is the IUPAC name of 3,7-diaminoheptanoic acid?
The IUPAC name of 3,7-diaminoheptanoic acid (CID 4695301) is 3,7-diaminoheptanoic acid.
What is the SMILES notation for 3,7-diaminoheptanoic acid?
The canonical SMILES for 3,7-diaminoheptanoic acid is NCCCCC(N)CC(=O)O.
What is the InChIKey of 3,7-diaminoheptanoic acid?
The InChIKey is PJDINCOFOROBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11).
What are the key properties of 3,7-diaminoheptanoic acid?
3,7-diaminoheptanoic acid has a molecular weight of 160.22 g/mol, XLogP of -0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diaminoheptanoic acid is sourced from PubChem (CID 4695301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).