2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid

C22H29N3O6S — CID 10718924

IUPAC2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CC(=O)O)cc3)CC2)ccc1O
InChIInChI=1S/C22H29N3O6S/c1-32(30,31)24-19-13-16(4-7-20(19)26)21(27)14-23-17-8-10-25(11-9-17)18-5-2-15(3-6-18)12-22(28)29/h2-7,13,17,21,23-24,26-27H,8-12,14H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyNVAVLMLMXNARGB-NRFANRHFSA-N
MW463.56 g/mol
LogP1.68
Rot. Bonds9

About 2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid

2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid (PubChem CID 10718924) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid
PubChem CID10718924
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CC(=O)O)cc3)CC2)ccc1O
InChIInChI=1S/C22H29N3O6S/c1-32(30,31)24-19-13-16(4-7-20(19)26)21(27)14-23-17-8-10-25(11-9-17)18-5-2-15(3-6-18)12-22(28)29/h2-7,13,17,21,23-24,26-27H,8-12,14H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyNVAVLMLMXNARGB-NRFANRHFSA-N
XLogP1.68
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetic acid
CID 10553602
4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide
CID 87937669
N-[5-[2-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 22220546
[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]carbamoylamino] butanoate
CID 91452387
ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate
CID 10626150
tert-butyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 10212277
benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate
CID 10190038
ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate
CID 70129562
N-[5-[(1R)-2-[[1-[4-[(E)-(2-cyanoimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-4-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 135430989
N-[5-[2-[[1-[4-[[2-(1-benzylpiperidin-4-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]piperidin-4-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 136500184
[N-hept-1-en-3-ylsulfonyl-4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino] 3-phenylpropanoate
CID 174465620
ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate
CID 174453151

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid (CID 10718924) is 2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid is CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CC(=O)O)cc3)CC2)ccc1O.
What is the InChIKey of 2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid?
The InChIKey is NVAVLMLMXNARGB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-32(30,31)24-19-13-16(4-7-20(19)26)21(27)14-23-17-8-10-25(11-9-17)18-5-2-15(3-6-18)12-22(28)29/h2-7,13,17,21,23-24,26-27H,8-12,14H2,1H3,(H,28,29)/t21-/m0/s1.
What are the key properties of 2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid?
2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid has a molecular weight of 463.56 g/mol, XLogP of 1.68, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 10718924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).