(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid

C26H31N3O6S — CID 90654504

IUPAC(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCOc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C26H31N3O6S/c1-19-4-10-24(11-5-19)36(32,33)29-21(17-26(30)31)16-20-6-8-22(9-7-20)35-15-3-13-27-25-18-23(34-2)12-14-28-25/h4-12,14,18,21,29H,3,13,15-17H2,1-2H3,(H,27,28)(H,30,31)/t21-/m0/s1
InChIKeyNEEFZJDFXACOOY-NRFANRHFSA-N
MW513.62 g/mol
LogP3.64
Rot. Bonds14

About (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid

(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 90654504) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid
PubChem CID90654504
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Name(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCOc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C26H31N3O6S/c1-19-4-10-24(11-5-19)36(32,33)29-21(17-26(30)31)16-20-6-8-22(9-7-20)35-15-3-13-27-25-18-23(34-2)12-14-28-25/h4-12,14,18,21,29H,3,13,15-17H2,1-2H3,(H,27,28)(H,30,31)/t21-/m0/s1
InChIKeyNEEFZJDFXACOOY-NRFANRHFSA-N
XLogP3.64
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 9952958
CID 9952958
CID 44423872
CID 44423872
CID 44550573
CID 44550573
CID 44550690
CID 44550690
CID 57395459
CID 57395459
CID 71550913
CID 71550913
CID 9862253
CID 9862253
CID 9905414
CID 9905414
CID 9908437
CID 9908437
CID 12071479
CID 12071479
CID 15888084
CID 15888084
CID 22092801
CID 22092801

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid (CID 90654504) is (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid is COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1.
What is the InChIKey of (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is NEEFZJDFXACOOY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-19-4-10-24(11-5-19)36(32,33)29-21(17-26(30)31)16-20-6-8-22(9-7-20)35-15-3-13-27-25-18-23(34-2)12-14-28-25/h4-12,14,18,21,29H,3,13,15-17H2,1-2H3,(H,27,28)(H,30,31)/t21-/m0/s1.
What are the key properties of (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid?
(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 513.62 g/mol, XLogP of 3.64, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 90654504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).