3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid

C10H19NO3S — CID 21340895

IUPAC3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid
SMILESCNC(C)CSCC(CC(=O)O)C(C)=O
InChIInChI=1S/C10H19NO3S/c1-7(11-3)5-15-6-9(8(2)12)4-10(13)14/h7,9,11H,4-6H2,1-3H3,(H,13,14)
InChIKeyFDAHUQRPXSECFU-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.01
Rot. Bonds8

About 3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid

3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid (PubChem CID 21340895) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid
PubChem CID21340895
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid
SMILESCNC(C)CSCC(CC(=O)O)C(C)=O
InChIInChI=1S/C10H19NO3S/c1-7(11-3)5-15-6-9(8(2)12)4-10(13)14/h7,9,11H,4-6H2,1-3H3,(H,13,14)
InChIKeyFDAHUQRPXSECFU-UHFFFAOYSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Actinium;[1-[2-(carboxymethyl)-3-oxobutyl]sulfanyl-3-oxobutan-2-yl]azanide
CID 21340861
3-[2-(Methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid
CID 21340893
3-[(2-Acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid
CID 22467017
3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-4-oxopentanoic acid
CID 53895149
3-[[(2R)-2-acetamido-3-oxopentyl]sulfanylmethyl]-4-oxopentanoic acid
CID 59894922
3-[[(2S)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-4-oxopentanoic acid
CID 88053233
3-[(2-Amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid
CID 21340862
3-[(2-Acetamido-3-oxopentyl)sulfanylmethyl]-4-oxopentanoic acid
CID 21340885

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid?
The IUPAC name of 3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid (CID 21340895) is 3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid?
The canonical SMILES for 3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid is CNC(C)CSCC(CC(=O)O)C(C)=O.
What is the InChIKey of 3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid?
The InChIKey is FDAHUQRPXSECFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-7(11-3)5-15-6-9(8(2)12)4-10(13)14/h7,9,11H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid?
3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid is sourced from PubChem (CID 21340895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).