3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid

C21H23NO6S — CID 71274727

IUPAC3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid
SMILESNC(CC(=O)O)C(=O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CC3)cc2)cc1
InChIInChI=1S/C21H23NO6S/c22-19(12-21(24)25)20(23)11-14-3-5-16(6-4-14)28-17-7-9-18(10-8-17)29(26,27)13-15-1-2-15/h3-10,15,19H,1-2,11-13,22H2,(H,24,25)
InChIKeyZMBCSNAQLKOSEW-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.58
Rot. Bonds10

About 3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid

3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid (PubChem CID 71274727) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid
PubChem CID71274727
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid
SMILESNC(CC(=O)O)C(=O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CC3)cc2)cc1
InChIInChI=1S/C21H23NO6S/c22-19(12-21(24)25)20(23)11-14-3-5-16(6-4-14)28-17-7-9-18(10-8-17)29(26,27)13-15-1-2-15/h3-10,15,19H,1-2,11-13,22H2,(H,24,25)
InChIKeyZMBCSNAQLKOSEW-UHFFFAOYSA-N
XLogP2.58
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid?
The IUPAC name of 3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid (CID 71274727) is 3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid.
What is the SMILES notation for 3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid?
The canonical SMILES for 3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid is NC(CC(=O)O)C(=O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CC3)cc2)cc1.
What is the InChIKey of 3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid?
The InChIKey is ZMBCSNAQLKOSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c22-19(12-21(24)25)20(23)11-14-3-5-16(6-4-14)28-17-7-9-18(10-8-17)29(26,27)13-15-1-2-15/h3-10,15,19H,1-2,11-13,22H2,(H,24,25).
What are the key properties of 3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid?
3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid has a molecular weight of 417.48 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid is sourced from PubChem (CID 71274727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).