methyl (2S)-2-acetamido-6-aminohexanoate

C9H18N2O3 — CID 2724394

IUPACmethyl (2S)-2-acetamido-6-aminohexanoate
SMILESCOC(=O)[C@H](CCCCN)NC(C)=O
InChIInChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyHHOLXTXLQMKUGJ-QMMMGPOBSA-N
MW202.25 g/mol
LogP-0.21
Rot. Bonds6

About methyl (2S)-2-acetamido-6-aminohexanoate

methyl (2S)-2-acetamido-6-aminohexanoate (PubChem CID 2724394) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-6-aminohexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-6-aminohexanoate
PubChem CID2724394
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Namemethyl (2S)-2-acetamido-6-aminohexanoate
SMILESCOC(=O)[C@H](CCCCN)NC(C)=O
InChIInChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyHHOLXTXLQMKUGJ-QMMMGPOBSA-N
XLogP-0.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.21
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-6-aminohexanoate?
The IUPAC name of methyl (2S)-2-acetamido-6-aminohexanoate (CID 2724394) is methyl (2S)-2-acetamido-6-aminohexanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-6-aminohexanoate?
The canonical SMILES for methyl (2S)-2-acetamido-6-aminohexanoate is COC(=O)[C@H](CCCCN)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-6-aminohexanoate?
The InChIKey is HHOLXTXLQMKUGJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-6-aminohexanoate?
methyl (2S)-2-acetamido-6-aminohexanoate has a molecular weight of 202.25 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-6-aminohexanoate is sourced from PubChem (CID 2724394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).