3-amino-7-(methylamino)heptanoic acid

C8H18N2O2 — CID 20510151

IUPAC3-amino-7-(methylamino)heptanoic acid
SMILESCNCCCCC(N)CC(=O)O
InChIInChI=1S/C8H18N2O2/c1-10-5-3-2-4-7(9)6-8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)
InChIKeyJIUPPPIOUWWTBY-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.18
Rot. Bonds7

About 3-amino-7-(methylamino)heptanoic acid

3-amino-7-(methylamino)heptanoic acid (PubChem CID 20510151) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-amino-7-(methylamino)heptanoic acid.

Molecular Properties

Compound Name3-amino-7-(methylamino)heptanoic acid
PubChem CID20510151
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name3-amino-7-(methylamino)heptanoic acid
SMILESCNCCCCC(N)CC(=O)O
InChIInChI=1S/C8H18N2O2/c1-10-5-3-2-4-7(9)6-8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)
InChIKeyJIUPPPIOUWWTBY-UHFFFAOYSA-N
XLogP0.18
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.18
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

3-aminononanoic acid
CID 2832746
3-aminodocosanedioic acid
CID 57269564
3-amino-12-hydroxydodecanoic acid
CID 146253643
3,7-diaminoheptanoic acid
CID 4695301
(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 53486162
sodium;3-aminohenicosanoic acid;hydride
CID 175144455
(2S)-2-amino-6-(methylamino)hexanoic acid;ethane
CID 144761266
(3R)-3,7-diaminoheptanoic acid;dihydrochloride
CID 121234002
(3R)-3,6-diaminohexanoic acid;3,6-diaminohexanoic acid
CID 87126167
(2S)-2-[6-(methylamino)hexylamino]butanedioic acid
CID 131850258
6-(methylamino)hexanoic acid
CID 4989372
(2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid
CID 118377535

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-(methylamino)heptanoic acid?
The IUPAC name of 3-amino-7-(methylamino)heptanoic acid (CID 20510151) is 3-amino-7-(methylamino)heptanoic acid.
What is the SMILES notation for 3-amino-7-(methylamino)heptanoic acid?
The canonical SMILES for 3-amino-7-(methylamino)heptanoic acid is CNCCCCC(N)CC(=O)O.
What is the InChIKey of 3-amino-7-(methylamino)heptanoic acid?
The InChIKey is JIUPPPIOUWWTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-10-5-3-2-4-7(9)6-8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12).
What are the key properties of 3-amino-7-(methylamino)heptanoic acid?
3-amino-7-(methylamino)heptanoic acid has a molecular weight of 174.24 g/mol, XLogP of 0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-(methylamino)heptanoic acid is sourced from PubChem (CID 20510151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).