(3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid

C26H29N3O4 — CID 16663331

IUPAC(3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid
SMILESCc1cccc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C26H29N3O4/c1-19-7-5-10-24(28-19)27-15-6-16-33-23-13-11-20(12-14-23)17-22(18-25(30)31)29-26(32)21-8-3-2-4-9-21/h2-5,7-14,22H,6,15-18H2,1H3,(H,27,28)(H,29,32)(H,30,31)/t22-/m0/s1
InChIKeyAZJXRTUXACPMAY-QFIPXVFZSA-N
MW447.54 g/mol
LogP4.09
Rot. Bonds12

About (3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid

(3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid (PubChem CID 16663331) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid
PubChem CID16663331
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid
SMILESCc1cccc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C26H29N3O4/c1-19-7-5-10-24(28-19)27-15-6-16-33-23-13-11-20(12-14-23)17-22(18-25(30)31)29-26(32)21-8-3-2-4-9-21/h2-5,7-14,22H,6,15-18H2,1H3,(H,27,28)(H,29,32)(H,30,31)/t22-/m0/s1
InChIKeyAZJXRTUXACPMAY-QFIPXVFZSA-N
XLogP4.09
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid?
The IUPAC name of (3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid (CID 16663331) is (3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid is Cc1cccc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccccc3)cc2)n1.
What is the InChIKey of (3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid?
The InChIKey is AZJXRTUXACPMAY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-19-7-5-10-24(28-19)27-15-6-16-33-23-13-11-20(12-14-23)17-22(18-25(30)31)29-26(32)21-8-3-2-4-9-21/h2-5,7-14,22H,6,15-18H2,1H3,(H,27,28)(H,29,32)(H,30,31)/t22-/m0/s1.
What are the key properties of (3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid?
(3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid has a molecular weight of 447.54 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid is sourced from PubChem (CID 16663331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).