2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid

C14H18FNO6S — CID 120581571

IUPAC2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1F
InChIInChI=1S/C14H18FNO6S/c1-8(2)6-12(13(17)18)16-23(20,21)9-4-5-10(11(15)7-9)14(19)22-3/h4-5,7-8,12,16H,6H2,1-3H3,(H,17,18)
InChIKeyVNBMMFCGALIDHR-UHFFFAOYSA-N
MW347.36 g/mol
LogP1.39
Rot. Bonds7

About 2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid

2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 120581571) has the molecular formula C14H18FNO6S and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID120581571
Molecular FormulaC14H18FNO6S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1F
InChIInChI=1S/C14H18FNO6S/c1-8(2)6-12(13(17)18)16-23(20,21)9-4-5-10(11(15)7-9)14(19)22-3/h4-5,7-8,12,16H,6H2,1-3H3,(H,17,18)
InChIKeyVNBMMFCGALIDHR-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039
methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404938
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 61156389
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 120606461
2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]butanoic acid
CID 43415053
(2R)-2-[(2,6-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 78975684
4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid
CID 122069952
(2R)-2-[(2-methoxy-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 120605778

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid (CID 120581571) is 2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid is COC(=O)c1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is VNBMMFCGALIDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO6S/c1-8(2)6-12(13(17)18)16-23(20,21)9-4-5-10(11(15)7-9)14(19)22-3/h4-5,7-8,12,16H,6H2,1-3H3,(H,17,18).
What are the key properties of 2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 347.36 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120581571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).