2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid

C15H19NO5S — CID 119352055

IUPAC2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid
SMILESCS(=O)(=O)CC1(CC(=O)Nc2cccc(CC(=O)O)c2)CC1
InChIInChI=1S/C15H19NO5S/c1-22(20,21)10-15(5-6-15)9-13(17)16-12-4-2-3-11(7-12)8-14(18)19/h2-4,7H,5-6,8-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyBPEGQWRRQNHNQO-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.47
Rot. Bonds7

About 2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid

2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid (PubChem CID 119352055) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid
PubChem CID119352055
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid
SMILESCS(=O)(=O)CC1(CC(=O)Nc2cccc(CC(=O)O)c2)CC1
InChIInChI=1S/C15H19NO5S/c1-22(20,21)10-15(5-6-15)9-13(17)16-12-4-2-3-11(7-12)8-14(18)19/h2-4,7H,5-6,8-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyBPEGQWRRQNHNQO-UHFFFAOYSA-N
XLogP1.47
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[3-(hexanoylamino)phenyl]acetic acid
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2-[3-(methoxycarbonylamino)phenyl]acetic acid
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2-[3-[(1-phenylcyclopentanecarbonyl)amino]phenyl]acetic acid
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2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid (CID 119352055) is 2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid is CS(=O)(=O)CC1(CC(=O)Nc2cccc(CC(=O)O)c2)CC1.
What is the InChIKey of 2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid?
The InChIKey is BPEGQWRRQNHNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-22(20,21)10-15(5-6-15)9-13(17)16-12-4-2-3-11(7-12)8-14(18)19/h2-4,7H,5-6,8-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid?
2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid has a molecular weight of 325.39 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119352055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).