(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C22H28N2O6S — CID 122185688

IUPAC(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIInChI=1S/C22H28N2O6S/c1-3-13-24(14-4-2)31(29,30)19-11-7-17(8-12-19)21(26)23-20(22(27)28)15-16-5-9-18(25)10-6-16/h5-12,20,25H,3-4,13-15H2,1-2H3,(H,23,26)(H,27,28)/t20-/m0/s1
InChIKeyXBHFMBJIYPVLCL-FQEVSTJZSA-N
MW448.54 g/mol
LogP2.63
Rot. Bonds11

About (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 122185688) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID122185688
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIInChI=1S/C22H28N2O6S/c1-3-13-24(14-4-2)31(29,30)19-11-7-17(8-12-19)21(26)23-20(22(27)28)15-16-5-9-18(25)10-6-16/h5-12,20,25H,3-4,13-15H2,1-2H3,(H,23,26)(H,27,28)/t20-/m0/s1
InChIKeyXBHFMBJIYPVLCL-FQEVSTJZSA-N
XLogP2.63
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-Benzoyl-L-tyrosine ethyl ester
CID 77033
Propionic acid, 2-benzoylamino-3-(4-hydroxyphenyl)-, methyl ester
CID 570999
(R)-2-(carboxyformamido)-3-(4-(phenylsulfonyloxy)phenyl)propanoic acid
CID 45376513
(R)-3-(4-(4-tert-butylphenylsulfonyloxy)phenyl)-2-(carboxyformamido)propanoic acid
CID 45376646
(S)-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-phenyl-acetic acid
CID 15516230
(S)-3-Phenyl-2-(4-sulfamoyl-benzoylamino)-propionic acid
CID 44296089
(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
CID 129047778
(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 142468585
2-Benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 333413
(2S)-6-benzamido-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513401
N-[4-(1-pyrrolidinylsulfonyl)benzoyl]phenylalanine
CID 2771105
3-(4-Hydroxyphenyl)-2-[(2Z)-3-phenyl-2-(phenylformamido)prop-2-enamido]propanoic acid
CID 5338235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 122185688) is (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is XBHFMBJIYPVLCL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-3-13-24(14-4-2)31(29,30)19-11-7-17(8-12-19)21(26)23-20(22(27)28)15-16-5-9-18(25)10-6-16/h5-12,20,25H,3-4,13-15H2,1-2H3,(H,23,26)(H,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 448.54 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 122185688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).