acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate

C10H18N2O3S — CID 87745937

IUPACacetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate
SMILESCC(=O)OC(=O)[C@H](CCCCN)NC(C)=S
InChIInChI=1S/C10H18N2O3S/c1-7(16)12-9(5-3-4-6-11)10(14)15-8(2)13/h9H,3-6,11H2,1-2H3,(H,12,16)/t9-/m0/s1
InChIKeyBUXLZFFUPOPDIT-VIFPVBQESA-N
MW246.33 g/mol
LogP0.51
Rot. Bonds6

About acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate

acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate (PubChem CID 87745937) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate.

Molecular Properties

Compound Nameacetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate
PubChem CID87745937
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Nameacetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate
SMILESCC(=O)OC(=O)[C@H](CCCCN)NC(C)=S
InChIInChI=1S/C10H18N2O3S/c1-7(16)12-9(5-3-4-6-11)10(14)15-8(2)13/h9H,3-6,11H2,1-2H3,(H,12,16)/t9-/m0/s1
InChIKeyBUXLZFFUPOPDIT-VIFPVBQESA-N
XLogP0.51
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

carbamoyl (2S)-2-acetamido-6-aminohexanoate
CID 57200276
[(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid
CID 57143995
methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate
CID 87411314
amino 2-acetamido-6-aminohexanoate
CID 89268103
ethyl 6-amino-2-(ethoxycarbonylamino)hexanoate
CID 139792827
acetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate
CID 87086275
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
butyl 2-acetamido-6-aminohexanoate
CID 527831
(2S)-2-acetamido-6-aminohexanamide
CID 7021885
[(2S)-6-amino-1-aminooxy-1-oxohexan-2-yl]carbamic acid
CID 174400939
2-acetamido-6-aminohexanamide;hydrochloride
CID 74765100
methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate
CID 56990852

Frequently Asked Questions

What is the IUPAC name of acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate?
The IUPAC name of acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate (CID 87745937) is acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate.
What is the SMILES notation for acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate?
The canonical SMILES for acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate is CC(=O)OC(=O)[C@H](CCCCN)NC(C)=S.
What is the InChIKey of acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate?
The InChIKey is BUXLZFFUPOPDIT-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-7(16)12-9(5-3-4-6-11)10(14)15-8(2)13/h9H,3-6,11H2,1-2H3,(H,12,16)/t9-/m0/s1.
What are the key properties of acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate?
acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate has a molecular weight of 246.33 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate is sourced from PubChem (CID 87745937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).