3-(methylsulfanylmethylamino)pentanedioic acid

C7H13NO4S — CID 167189719

IUPAC3-(methylsulfanylmethylamino)pentanedioic acid
SMILESCSCNC(CC(=O)O)CC(=O)O
InChIInChI=1S/C7H13NO4S/c1-13-4-8-5(2-6(9)10)3-7(11)12/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyNYQDJDKBDIXPLE-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.21
Rot. Bonds7

About 3-(methylsulfanylmethylamino)pentanedioic acid

3-(methylsulfanylmethylamino)pentanedioic acid (PubChem CID 167189719) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-(methylsulfanylmethylamino)pentanedioic acid.

Molecular Properties

Compound Name3-(methylsulfanylmethylamino)pentanedioic acid
PubChem CID167189719
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name3-(methylsulfanylmethylamino)pentanedioic acid
SMILESCSCNC(CC(=O)O)CC(=O)O
InChIInChI=1S/C7H13NO4S/c1-13-4-8-5(2-6(9)10)3-7(11)12/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyNYQDJDKBDIXPLE-UHFFFAOYSA-N
XLogP0.21
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-methylsulfanylbutanoic acid
CID 59946362
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid
CID 103266131
2-(methylsulfanylmethylamino)pent-3-enoic acid
CID 91275485
3-(propylamino)octanoic acid
CID 65236030
[(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium
CID 88607346
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid
CID 104909092
[(2S)-1-hydroxy-3-methylsulfanylpropan-2-yl]carbamic acid
CID 87852620
3-(carboxyamino)-5-methylhexanoic acid
CID 174574418
CID 90459779
CID 90459779
2-(2-methylsulfanylethyl)butanedioic acid
CID 91591111
2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid
CID 59121439

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethylamino)pentanedioic acid?
The IUPAC name of 3-(methylsulfanylmethylamino)pentanedioic acid (CID 167189719) is 3-(methylsulfanylmethylamino)pentanedioic acid.
What is the SMILES notation for 3-(methylsulfanylmethylamino)pentanedioic acid?
The canonical SMILES for 3-(methylsulfanylmethylamino)pentanedioic acid is CSCNC(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-(methylsulfanylmethylamino)pentanedioic acid?
The InChIKey is NYQDJDKBDIXPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-13-4-8-5(2-6(9)10)3-7(11)12/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-(methylsulfanylmethylamino)pentanedioic acid?
3-(methylsulfanylmethylamino)pentanedioic acid has a molecular weight of 207.25 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethylamino)pentanedioic acid is sourced from PubChem (CID 167189719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).