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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Related Compounds

(S)-3-(4-Hydroxy-phenyl)-2-(4-sulfamoyl-benzoylamino)-propionic acid
CID 44295795
(4R,9R)-9-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-2,10-dioxo-6,7-dithia-3,11-diaza-bicyclo[11.2.2]heptadeca-1(16),13(17),14-triene-4-carboxylic acid
CID 44341717
(2R)-2-(2-(4-hydroxy-3,5-dimethylbenzamido)-4-mercaptobutanamido)-3-phenylpropanoic acid
CID 44417192
(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 122185688
2-[(4-Hydroxybenzoyl)amino]ethanesulfonic acid
CID 60081072
methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate
CID 155514416
methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate
CID 155516312
methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-pent-4-enylsulfanylpropanoate
CID 155555532
methyl (2R)-3-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate
CID 155521931
4-Hydroxybenzoylglycylphenylalanine
CID 124791
4-Hydroxybenzoylglycyllysine
CID 129205
Bz(4-OH)-Val-Leu-Ser-OH
CID 44298915

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).