methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate

C12H24N2O3S — CID 58895159

IUPACmethyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate
SMILESCN[C@@H](CCCCNC(=O)CCCS)C(=O)OC
InChIInChI=1S/C12H24N2O3S/c1-13-10(12(16)17-2)6-3-4-8-14-11(15)7-5-9-18/h10,13,18H,3-9H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyTZKRFLSSLOCVLX-JTQLQIEISA-N
MW276.40 g/mol
LogP0.74
Rot. Bonds10

About methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate

methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate (PubChem CID 58895159) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate
PubChem CID58895159
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Namemethyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate
SMILESCN[C@@H](CCCCNC(=O)CCCS)C(=O)OC
InChIInChI=1S/C12H24N2O3S/c1-13-10(12(16)17-2)6-3-4-8-14-11(15)7-5-9-18/h10,13,18H,3-9H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyTZKRFLSSLOCVLX-JTQLQIEISA-N
XLogP0.74
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 6-acetamido-2-(methylamino)hexanoate
CID 78438016
[[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate
CID 58660988
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
N-(3-methoxypropyl)-4-sulfanylbutanamide
CID 58311886
N-pentyl-4-sulfanylbutanamide
CID 88984184
[(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium
CID 145125415
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
N-(7-methyloctyl)-3-sulfanylpropanamide
CID 107818548
4-sulfanyl-N-[2-(4-sulfanylbutanoylamino)ethyl]butanamide
CID 11817935
N-dodecyl-4-sulfanylbutanamide
CID 139637392
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate?
The IUPAC name of methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate (CID 58895159) is methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate.
What is the SMILES notation for methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate?
The canonical SMILES for methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate is CN[C@@H](CCCCNC(=O)CCCS)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate?
The InChIKey is TZKRFLSSLOCVLX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-13-10(12(16)17-2)6-3-4-8-14-11(15)7-5-9-18/h10,13,18H,3-9H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate?
methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate has a molecular weight of 276.40 g/mol, XLogP of 0.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate is sourced from PubChem (CID 58895159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).