3-acetyl-2,2-diaminohexanoic acid

C8H16N2O3 — CID 150322256

IUPAC3-acetyl-2,2-diaminohexanoic acid
SMILESCCCC(C(C)=O)C(N)(N)C(=O)O
InChIInChI=1S/C8H16N2O3/c1-3-4-6(5(2)11)8(9,10)7(12)13/h6H,3-4,9-10H2,1-2H3,(H,12,13)
InChIKeyGNWQWMBFURPTMF-UHFFFAOYSA-N
MW188.23 g/mol
LogP-0.31
Rot. Bonds5

About 3-acetyl-2,2-diaminohexanoic acid

3-acetyl-2,2-diaminohexanoic acid (PubChem CID 150322256) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-acetyl-2,2-diaminohexanoic acid.

Molecular Properties

Compound Name3-acetyl-2,2-diaminohexanoic acid
PubChem CID150322256
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name3-acetyl-2,2-diaminohexanoic acid
SMILESCCCC(C(C)=O)C(N)(N)C(=O)O
InChIInChI=1S/C8H16N2O3/c1-3-4-6(5(2)11)8(9,10)7(12)13/h6H,3-4,9-10H2,1-2H3,(H,12,13)
InChIKeyGNWQWMBFURPTMF-UHFFFAOYSA-N
XLogP-0.31
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-hydroxy-2-methylhexanoic acid
CID 45086731
2,2-diamino-3-methyl-4-oxopentanoic acid
CID 23065100
(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
3-ethyl-2,2-dimethyl-4-oxopentanoic acid
CID 174469035
2-(trifluoromethyl)pentanoic acid
CID 20539748
4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
CID 54205180
2-(2-tert-butylpentanoyloxy)butanoic acid
CID 89119130
2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid
CID 87874056
2-amino-3-methyl-2-(trifluoromethyl)hexanoic acid
CID 107887883
2,2-di(heptan-4-yl)propanedioic acid
CID 91100527
(2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid
CID 44817672

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2,2-diaminohexanoic acid?
The IUPAC name of 3-acetyl-2,2-diaminohexanoic acid (CID 150322256) is 3-acetyl-2,2-diaminohexanoic acid.
What is the SMILES notation for 3-acetyl-2,2-diaminohexanoic acid?
The canonical SMILES for 3-acetyl-2,2-diaminohexanoic acid is CCCC(C(C)=O)C(N)(N)C(=O)O.
What is the InChIKey of 3-acetyl-2,2-diaminohexanoic acid?
The InChIKey is GNWQWMBFURPTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-3-4-6(5(2)11)8(9,10)7(12)13/h6H,3-4,9-10H2,1-2H3,(H,12,13).
What are the key properties of 3-acetyl-2,2-diaminohexanoic acid?
3-acetyl-2,2-diaminohexanoic acid has a molecular weight of 188.23 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2,2-diaminohexanoic acid is sourced from PubChem (CID 150322256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).