3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid

C23H38N2O5S — CID 59922506

IUPAC3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid
SMILESCCCCC(NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)S(=O)O
InChIInChI=1S/C23H38N2O5S/c1-2-3-7-22(31(28)29)25-21(23(26)27)17-19-8-10-20(11-9-19)30-16-5-4-6-18-12-14-24-15-13-18/h8-11,18,21-22,24-25H,2-7,12-17H2,1H3,(H,26,27)(H,28,29)
InChIKeyPUDSKSASKHRMNH-UHFFFAOYSA-N
MW454.63 g/mol
LogP3.56
Rot. Bonds15

About 3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid

3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid (PubChem CID 59922506) has the molecular formula C23H38N2O5S and a molecular weight of 454.63 g/mol. Its IUPAC name is 3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid
PubChem CID59922506
Molecular FormulaC23H38N2O5S
Molecular Weight454.63 g/mol
Exact Mass454.25
IUPAC Name3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid
SMILESCCCCC(NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)S(=O)O
InChIInChI=1S/C23H38N2O5S/c1-2-3-7-22(31(28)29)25-21(23(26)27)17-19-8-10-20(11-9-19)30-16-5-4-6-18-12-14-24-15-13-18/h8-11,18,21-22,24-25H,2-7,12-17H2,1H3,(H,26,27)(H,28,29)
InChIKeyPUDSKSASKHRMNH-UHFFFAOYSA-N
XLogP3.56
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.63
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 10322684
bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid
CID 54237098
(2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 46705425
2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride
CID 70042858
(2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid
CID 163750315
2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 163861673
(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146366024
(2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146365812
(2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 126579719
ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate
CID 170274231
4-[2-(4-butylphenoxy)ethyl]piperidine
CID 115492732
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid?
The IUPAC name of 3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid (CID 59922506) is 3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid.
What is the SMILES notation for 3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid?
The canonical SMILES for 3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid is CCCCC(NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)S(=O)O.
What is the InChIKey of 3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid?
The InChIKey is PUDSKSASKHRMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O5S/c1-2-3-7-22(31(28)29)25-21(23(26)27)17-19-8-10-20(11-9-19)30-16-5-4-6-18-12-14-24-15-13-18/h8-11,18,21-22,24-25H,2-7,12-17H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid?
3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid has a molecular weight of 454.63 g/mol, XLogP of 3.56, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid is sourced from PubChem (CID 59922506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).