4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid

C11H21NO6S — CID 120702381

IUPAC4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid
SMILESCOCCC(NC(=O)CS(=O)(=O)CC(C)C)C(=O)O
InChIInChI=1S/C11H21NO6S/c1-8(2)6-19(16,17)7-10(13)12-9(11(14)15)4-5-18-3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyYQHSNLRYSIEFMO-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.34
Rot. Bonds9

About 4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid

4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid (PubChem CID 120702381) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid
PubChem CID120702381
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid
SMILESCOCCC(NC(=O)CS(=O)(=O)CC(C)C)C(=O)O
InChIInChI=1S/C11H21NO6S/c1-8(2)6-19(16,17)7-10(13)12-9(11(14)15)4-5-18-3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyYQHSNLRYSIEFMO-UHFFFAOYSA-N
XLogP-0.34
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid
CID 119223785
(2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid
CID 119361439
4-methoxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 62478643
2-(heptanoylamino)-4-methoxybutanoic acid
CID 62479658
2-(3-ethoxypropanoylamino)-4-methoxybutanoic acid
CID 62589911
2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
CID 64914330
4-methoxy-2-(2-methylpentanoylamino)butanoic acid
CID 62478938
5-methoxy-2-(propanoylamino)pentanoic acid
CID 81076989
4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
CID 62479128
4-methoxy-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid
CID 79270679
2-[(2-butoxyacetyl)amino]-4-methoxybutanoic acid
CID 120702050
2-(7-aminoheptanoylamino)-4-methoxybutanoic acid
CID 62478125

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid (CID 120702381) is 4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid is COCCC(NC(=O)CS(=O)(=O)CC(C)C)C(=O)O.
What is the InChIKey of 4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid?
The InChIKey is YQHSNLRYSIEFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S/c1-8(2)6-19(16,17)7-10(13)12-9(11(14)15)4-5-18-3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid?
4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid has a molecular weight of 295.36 g/mol, XLogP of -0.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 120702381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).