2-amino-3-methylsulfanyloxypropanoic acid

C4H9NO3S — CID 123638438

IUPAC2-amino-3-methylsulfanyloxypropanoic acid
SMILESCSOCC(N)C(=O)O
InChIInChI=1S/C4H9NO3S/c1-9-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKeyXAKYWAAAUXGWFE-UHFFFAOYSA-N
MW151.19 g/mol
LogP-0.31
Rot. Bonds4

About 2-amino-3-methylsulfanyloxypropanoic acid

2-amino-3-methylsulfanyloxypropanoic acid (PubChem CID 123638438) has the molecular formula C4H9NO3S and a molecular weight of 151.19 g/mol. Its IUPAC name is 2-amino-3-methylsulfanyloxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-methylsulfanyloxypropanoic acid
PubChem CID123638438
Molecular FormulaC4H9NO3S
Molecular Weight151.19 g/mol
Exact Mass151.03
IUPAC Name2-amino-3-methylsulfanyloxypropanoic acid
SMILESCSOCC(N)C(=O)O
InChIInChI=1S/C4H9NO3S/c1-9-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKeyXAKYWAAAUXGWFE-UHFFFAOYSA-N
XLogP-0.31
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[(2R)-2-amino-2-carboxyethoxy]propanoic acid
CID 118658592
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
(2S)-2-amino-3-propanoyloxypropanoic acid
CID 56621340
2-amino-3-(1-aminopropoxy)propanoic acid
CID 87227256
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane
CID 160898573
2-amino-3-(2-methoxyethoxy)propanoic acid
CID 20596399
(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
CID 14218610
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2R)-2-amino-3-(carboxymethoxy)propanoic acid
CID 87968783
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2S)-2-amino-3-(2-hydroxyacetyl)oxypropanoic acid
CID 45122522

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylsulfanyloxypropanoic acid?
The IUPAC name of 2-amino-3-methylsulfanyloxypropanoic acid (CID 123638438) is 2-amino-3-methylsulfanyloxypropanoic acid.
What is the SMILES notation for 2-amino-3-methylsulfanyloxypropanoic acid?
The canonical SMILES for 2-amino-3-methylsulfanyloxypropanoic acid is CSOCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-methylsulfanyloxypropanoic acid?
The InChIKey is XAKYWAAAUXGWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3S/c1-9-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7).
What are the key properties of 2-amino-3-methylsulfanyloxypropanoic acid?
2-amino-3-methylsulfanyloxypropanoic acid has a molecular weight of 151.19 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylsulfanyloxypropanoic acid is sourced from PubChem (CID 123638438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).