3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid

C17H25N3O6S — CID 70375675

IUPAC3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid
SMILESCCCS(=O)(=O)N1CCN(C(CNC(=O)c2ccc(O)cc2)C(=O)O)CC1
InChIInChI=1S/C17H25N3O6S/c1-2-11-27(25,26)20-9-7-19(8-10-20)15(17(23)24)12-18-16(22)13-3-5-14(21)6-4-13/h3-6,15,21H,2,7-12H2,1H3,(H,18,22)(H,23,24)
InChIKeyVORDGSHEVLXSAN-UHFFFAOYSA-N
MW399.47 g/mol
LogP-0.07
Rot. Bonds8

About 3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid

3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid (PubChem CID 70375675) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid
PubChem CID70375675
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid
SMILESCCCS(=O)(=O)N1CCN(C(CNC(=O)c2ccc(O)cc2)C(=O)O)CC1
InChIInChI=1S/C17H25N3O6S/c1-2-11-27(25,26)20-9-7-19(8-10-20)15(17(23)24)12-18-16(22)13-3-5-14(21)6-4-13/h3-6,15,21H,2,7-12H2,1H3,(H,18,22)(H,23,24)
InChIKeyVORDGSHEVLXSAN-UHFFFAOYSA-N
XLogP-0.07
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid?
The IUPAC name of 3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid (CID 70375675) is 3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid is CCCS(=O)(=O)N1CCN(C(CNC(=O)c2ccc(O)cc2)C(=O)O)CC1.
What is the InChIKey of 3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid?
The InChIKey is VORDGSHEVLXSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-2-11-27(25,26)20-9-7-19(8-10-20)15(17(23)24)12-18-16(22)13-3-5-14(21)6-4-13/h3-6,15,21H,2,7-12H2,1H3,(H,18,22)(H,23,24).
What are the key properties of 3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid?
3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid has a molecular weight of 399.47 g/mol, XLogP of -0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 70375675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).