2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid

C8H16N2O3S — CID 134355075

IUPAC2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid
SMILESCSC(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C8H16N2O3S/c1-14-8(13)10-5-3-2-4-6(9)7(11)12/h6H,2-5,9H2,1H3,(H,10,13)(H,11,12)
InChIKeyYULQPTPPALJPPJ-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.64
Rot. Bonds6

About 2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid

2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid (PubChem CID 134355075) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid.

Molecular Properties

Compound Name2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid
PubChem CID134355075
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid
SMILESCSC(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C8H16N2O3S/c1-14-8(13)10-5-3-2-4-6(9)7(11)12/h6H,2-5,9H2,1H3,(H,10,13)(H,11,12)
InChIKeyYULQPTPPALJPPJ-UHFFFAOYSA-N
XLogP0.64
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586
(2S)-2-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]hexanoic acid
CID 51356146
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
(2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid
CID 167312289
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
2-amino-6-(2-propylpentanoylamino)hexanoic acid
CID 164728968
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2S)-2-amino-6-(methylamino)hexanoic acid;ethane
CID 144761266
4-aminobutylcarbamic acid;2,6-diaminohexanoic acid
CID 174985893
(2S)-2-amino-6-[(2,5-diamino-5-oxopentanoyl)amino]hexanoic acid
CID 174585198

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid?
The IUPAC name of 2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid (CID 134355075) is 2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid.
What is the SMILES notation for 2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid?
The canonical SMILES for 2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid is CSC(=O)NCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid?
The InChIKey is YULQPTPPALJPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-14-8(13)10-5-3-2-4-6(9)7(11)12/h6H,2-5,9H2,1H3,(H,10,13)(H,11,12).
What are the key properties of 2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid?
2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid has a molecular weight of 220.29 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid is sourced from PubChem (CID 134355075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).