5-amino-2-(4-aminobutyl)-4-oxohexanoic acid

C10H20N2O3 — CID 158959458

IUPAC5-amino-2-(4-aminobutyl)-4-oxohexanoic acid
SMILESCC(N)C(=O)CC(CCCCN)C(=O)O
InChIInChI=1S/C10H20N2O3/c1-7(12)9(13)6-8(10(14)15)4-2-3-5-11/h7-8H,2-6,11-12H2,1H3,(H,14,15)
InChIKeyJMKWROFSSHYSEA-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.12
Rot. Bonds8

About 5-amino-2-(4-aminobutyl)-4-oxohexanoic acid

5-amino-2-(4-aminobutyl)-4-oxohexanoic acid (PubChem CID 158959458) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-amino-2-(4-aminobutyl)-4-oxohexanoic acid.

Molecular Properties

Compound Name5-amino-2-(4-aminobutyl)-4-oxohexanoic acid
PubChem CID158959458
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name5-amino-2-(4-aminobutyl)-4-oxohexanoic acid
SMILESCC(N)C(=O)CC(CCCCN)C(=O)O
InChIInChI=1S/C10H20N2O3/c1-7(12)9(13)6-8(10(14)15)4-2-3-5-11/h7-8H,2-6,11-12H2,1H3,(H,14,15)
InChIKeyJMKWROFSSHYSEA-UHFFFAOYSA-N
XLogP0.12
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-ethylhexanoic acid;azane
CID 88821488
6-amino-2-(2-hydroxyethyl)hexanoic acid
CID 104681384
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
CID 71737799
methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate
CID 118653709
6-amino-2-[3-(2-methoxyethoxy)propyl]hexanoic acid
CID 103416672
2-(4-aminobutyl)hex-4-ynoic acid
CID 104681385
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid
CID 118371799
2-(5-methylhexyl)butanedioic acid
CID 174966499
hexane-1,6-diamine;2-methylpropanoic acid
CID 21426939
7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride
CID 66563347

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-aminobutyl)-4-oxohexanoic acid?
The IUPAC name of 5-amino-2-(4-aminobutyl)-4-oxohexanoic acid (CID 158959458) is 5-amino-2-(4-aminobutyl)-4-oxohexanoic acid.
What is the SMILES notation for 5-amino-2-(4-aminobutyl)-4-oxohexanoic acid?
The canonical SMILES for 5-amino-2-(4-aminobutyl)-4-oxohexanoic acid is CC(N)C(=O)CC(CCCCN)C(=O)O.
What is the InChIKey of 5-amino-2-(4-aminobutyl)-4-oxohexanoic acid?
The InChIKey is JMKWROFSSHYSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-7(12)9(13)6-8(10(14)15)4-2-3-5-11/h7-8H,2-6,11-12H2,1H3,(H,14,15).
What are the key properties of 5-amino-2-(4-aminobutyl)-4-oxohexanoic acid?
5-amino-2-(4-aminobutyl)-4-oxohexanoic acid has a molecular weight of 216.28 g/mol, XLogP of 0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-aminobutyl)-4-oxohexanoic acid is sourced from PubChem (CID 158959458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).