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

methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione
CID 159266065
3-acetylpentanedioic acid
CID 19838981
(3R)-3-(methylamino)butanoic acid;hydrochloride
CID 146082386
3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione
CID 157359882
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
2-(methylcarbamoyl)butanedioic acid
CID 163667054
(3S)-4-methyl-3-(methylamino)pentanoic acid
CID 90425684
1-(1-ethylsulfanylpropan-2-yl)-3-methylurea
CID 115661079
(3R)-4-methyl-3-(methylamino)pentanoic acid;hydrochloride
CID 87833179
2-(methylaminomethyl)butanedioic acid
CID 84651177
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid
CID 155368854
CID 90459779
CID 90459779

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).