butyl 2-acetamido-6-aminohexanoate

C12H24N2O3 — CID 527831

IUPACbutyl 2-acetamido-6-aminohexanoate
SMILESCCCCOC(=O)C(CCCCN)NC(C)=O
InChIInChI=1S/C12H24N2O3/c1-3-4-9-17-12(16)11(14-10(2)15)7-5-6-8-13/h11H,3-9,13H2,1-2H3,(H,14,15)
InChIKeyNHFKYFOFZQOTNF-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.96
Rot. Bonds9

About butyl 2-acetamido-6-aminohexanoate

butyl 2-acetamido-6-aminohexanoate (PubChem CID 527831) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is butyl 2-acetamido-6-aminohexanoate.

Molecular Properties

Compound Namebutyl 2-acetamido-6-aminohexanoate
PubChem CID527831
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namebutyl 2-acetamido-6-aminohexanoate
SMILESCCCCOC(=O)C(CCCCN)NC(C)=O
InChIInChI=1S/C12H24N2O3/c1-3-4-9-17-12(16)11(14-10(2)15)7-5-6-8-13/h11H,3-9,13H2,1-2H3,(H,14,15)
InChIKeyNHFKYFOFZQOTNF-UHFFFAOYSA-N
XLogP0.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112698
amino 2-acetamido-6-aminohexanoate
CID 89268103
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800
carbamoyl (2S)-2-acetamido-6-aminohexanoate
CID 57200276
methyl 2-acetamidooctanoate
CID 6429509
ethyl 6-amino-2-(ethoxycarbonylamino)hexanoate
CID 139792827
propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate
CID 20606573
(2S)-2-acetamido-6-aminohexanamide
CID 7021885
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
2-acetamido-6-aminohexanamide;hydrochloride
CID 74765100
(1-octoxy-1-oxoheptan-2-yl)carbamic acid
CID 21259369
phosphanyl 2-acetamidooctanoate
CID 174816873

Frequently Asked Questions

What is the IUPAC name of butyl 2-acetamido-6-aminohexanoate?
The IUPAC name of butyl 2-acetamido-6-aminohexanoate (CID 527831) is butyl 2-acetamido-6-aminohexanoate.
What is the SMILES notation for butyl 2-acetamido-6-aminohexanoate?
The canonical SMILES for butyl 2-acetamido-6-aminohexanoate is CCCCOC(=O)C(CCCCN)NC(C)=O.
What is the InChIKey of butyl 2-acetamido-6-aminohexanoate?
The InChIKey is NHFKYFOFZQOTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-3-4-9-17-12(16)11(14-10(2)15)7-5-6-8-13/h11H,3-9,13H2,1-2H3,(H,14,15).
What are the key properties of butyl 2-acetamido-6-aminohexanoate?
butyl 2-acetamido-6-aminohexanoate has a molecular weight of 244.33 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-acetamido-6-aminohexanoate is sourced from PubChem (CID 527831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).