4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid

C14H18FNO6S — CID 122068903

IUPAC4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCOC(=O)c1cc(F)cc(S(=O)(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C14H18FNO6S/c1-14(2,5-4-12(17)18)16-23(20,21)11-7-9(13(19)22-3)6-10(15)8-11/h6-8,16H,4-5H2,1-3H3,(H,17,18)
InChIKeyNLKQVPJRJSBEKX-UHFFFAOYSA-N
MW347.36 g/mol
LogP1.53
Rot. Bonds7

About 4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid

4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 122068903) has the molecular formula C14H18FNO6S and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID122068903
Molecular FormulaC14H18FNO6S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCOC(=O)c1cc(F)cc(S(=O)(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C14H18FNO6S/c1-14(2,5-4-12(17)18)16-23(20,21)11-7-9(13(19)22-3)6-10(15)8-11/h6-8,16H,4-5H2,1-3H3,(H,17,18)
InChIKeyNLKQVPJRJSBEKX-UHFFFAOYSA-N
XLogP1.53
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068833
4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068854
2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067948
4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068864
methyl 3,5-difluorobenzoate
CID 2775360
4-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122068851
4-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 91636058
4-(furan-3-ylsulfonylamino)-4-methylpentanoic acid
CID 122068780
4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 106605335
4-[(5-bromo-3-pyridinyl)sulfonylamino]-4-methylpentanoic acid
CID 62043738
4-[(2,6-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 62044183
methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate
CID 142587807

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid (CID 122068903) is 4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid is COC(=O)c1cc(F)cc(S(=O)(=O)NC(C)(C)CCC(=O)O)c1.
What is the InChIKey of 4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is NLKQVPJRJSBEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO6S/c1-14(2,5-4-12(17)18)16-23(20,21)11-7-9(13(19)22-3)6-10(15)8-11/h6-8,16H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 347.36 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122068903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).