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

C10H17NO6S — CID 107776536

IUPAC2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid
SMILESCOC(=O)CC1(CS(=O)(=O)CC(N)C(=O)O)CC1
InChIInChI=1S/C10H17NO6S/c1-17-8(12)4-10(2-3-10)6-18(15,16)5-7(11)9(13)14/h7H,2-6,11H2,1H3,(H,13,14)
InChIKeySSCBJJPXUYRXCF-UHFFFAOYSA-N
MW279.31 g/mol
LogP-0.84
Rot. Bonds7

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

2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid (PubChem CID 107776536) has the molecular formula C10H17NO6S and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid
PubChem CID107776536
Molecular FormulaC10H17NO6S
Molecular Weight279.31 g/mol
Exact Mass279.08
IUPAC Name2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid
SMILESCOC(=O)CC1(CS(=O)(=O)CC(N)C(=O)O)CC1
InChIInChI=1S/C10H17NO6S/c1-17-8(12)4-10(2-3-10)6-18(15,16)5-7(11)9(13)14/h7H,2-6,11H2,1H3,(H,13,14)
InChIKeySSCBJJPXUYRXCF-UHFFFAOYSA-N
XLogP-0.84
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(RS)-5-(3-Amino-3-carboxypropylthio)-3,3-dimethylpentanoic Acid
CID 44157949
(S)-5-(3-Amino-3-carboxypropylthio)-3,3-dimethylpentanoic Acid
CID 44158036
(R)-5-(3-Amino-3-carboxypropylthio)-3,3-dimethylpentanoic Acid
CID 44158340
(2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid
CID 170769772
2-Cyclopropyl-2-[(4-methoxy-4-oxobutyl)sulfonylamino]acetic acid
CID 55107526
2-Cyclopropyl-2-(3,3-dimethylbutylsulfonylamino)acetic acid
CID 104936044
2-Amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]propanoic acid
CID 107775805
Methyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfonylmethyl]cyclopropyl]acetate
CID 107776547
2-Acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid
CID 107776559
Methyl 2-[1-(3-aminobutan-2-ylsulfonylmethyl)cyclopropyl]acetate
CID 107778183
Methyl 2-[1-[2-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate
CID 107778184
Methyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate
CID 107778185

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid?
The IUPAC name of 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid (CID 107776536) is 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid is COC(=O)CC1(CS(=O)(=O)CC(N)C(=O)O)CC1.
What is the InChIKey of 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid?
The InChIKey is SSCBJJPXUYRXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6S/c1-17-8(12)4-10(2-3-10)6-18(15,16)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]methylsulfonyl]propanoic acid?
2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid has a molecular weight of 279.31 g/mol, XLogP of -0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid is sourced from PubChem (CID 107776536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).