2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid

C10H17NO4S — CID 107775805

IUPAC2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid
SMILESCOC(=O)CC1(CSCC(N)C(=O)O)CC1
InChIInChI=1S/C10H17NO4S/c1-15-8(12)4-10(2-3-10)6-16-5-7(11)9(13)14/h7H,2-6,11H2,1H3,(H,13,14)
InChIKeyIUVFIHOAOOSXQT-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.47
Rot. Bonds7

About 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid

2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid (PubChem CID 107775805) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid
PubChem CID107775805
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid
SMILESCOC(=O)CC1(CSCC(N)C(=O)O)CC1
InChIInChI=1S/C10H17NO4S/c1-15-8(12)4-10(2-3-10)6-16-5-7(11)9(13)14/h7H,2-6,11H2,1H3,(H,13,14)
InChIKeyIUVFIHOAOOSXQT-UHFFFAOYSA-N
XLogP0.47
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid (CID 107775805) is 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid is COC(=O)CC1(CSCC(N)C(=O)O)CC1.
What is the InChIKey of 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid?
The InChIKey is IUVFIHOAOOSXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-15-8(12)4-10(2-3-10)6-16-5-7(11)9(13)14/h7H,2-6,11H2,1H3,(H,13,14).
What are the key properties of 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid?
2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid has a molecular weight of 247.32 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-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 107775805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).