2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid

C9H17NO4S — CID 83040640

IUPAC2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid
SMILESCCCC(SCC(N)C(=O)OC)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-4-7(8(11)12)15-5-6(10)9(13)14-2/h6-7H,3-5,10H2,1-2H3,(H,11,12)
InChIKeyVLXIMGIEBQTPFK-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.47
Rot. Bonds7

About 2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid

2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid (PubChem CID 83040640) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid
PubChem CID83040640
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid
SMILESCCCC(SCC(N)C(=O)OC)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-4-7(8(11)12)15-5-6(10)9(13)14-2/h6-7H,3-5,10H2,1-2H3,(H,11,12)
InChIKeyVLXIMGIEBQTPFK-UHFFFAOYSA-N
XLogP0.47
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-aminopentanoate
CID 533890
(2R)-2-ethylsulfanylpentanoic acid
CID 1201456
methyl (2S)-2-aminohexanoate
CID 7018840
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid
CID 91359681
2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid
CID 83042092
methyl (2R)-2-amino-3-methylsulfanylpropanoate;hydrochloride
CID 2763147
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid?
The IUPAC name of 2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid (CID 83040640) is 2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid.
What is the SMILES notation for 2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid?
The canonical SMILES for 2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid is CCCC(SCC(N)C(=O)OC)C(=O)O.
What is the InChIKey of 2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid?
The InChIKey is VLXIMGIEBQTPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-4-7(8(11)12)15-5-6(10)9(13)14-2/h6-7H,3-5,10H2,1-2H3,(H,11,12).
What are the key properties of 2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid?
2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid is sourced from PubChem (CID 83040640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).