(2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid

C26H30N4O4 — CID 24894987

IUPAC(2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid
SMILESCOc1ccc(CNc2ccc(-c3ccc(C[C@H](N)C(=O)O)cc3)nn2)cc1OC1CCCC1
InChIInChI=1S/C26H30N4O4/c1-33-23-12-8-18(15-24(23)34-20-4-2-3-5-20)16-28-25-13-11-22(29-30-25)19-9-6-17(7-10-19)14-21(27)26(31)32/h6-13,15,20-21H,2-5,14,16,27H2,1H3,(H,28,30)(H,31,32)/t21-/m0/s1
InChIKeyLQTDIHXAVWWONG-NRFANRHFSA-N
MW462.55 g/mol
LogP4.04
Rot. Bonds10

About (2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid (PubChem CID 24894987) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid
PubChem CID24894987
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name(2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid
SMILESCOc1ccc(CNc2ccc(-c3ccc(C[C@H](N)C(=O)O)cc3)nn2)cc1OC1CCCC1
InChIInChI=1S/C26H30N4O4/c1-33-23-12-8-18(15-24(23)34-20-4-2-3-5-20)16-28-25-13-11-22(29-30-25)19-9-6-17(7-10-19)14-21(27)26(31)32/h6-13,15,20-21H,2-5,14,16,27H2,1H3,(H,28,30)(H,31,32)/t21-/m0/s1
InChIKeyLQTDIHXAVWWONG-NRFANRHFSA-N
XLogP4.04
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid (CID 24894987) is (2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid is COc1ccc(CNc2ccc(-c3ccc(C[C@H](N)C(=O)O)cc3)nn2)cc1OC1CCCC1.
What is the InChIKey of (2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid?
The InChIKey is LQTDIHXAVWWONG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-33-23-12-8-18(15-24(23)34-20-4-2-3-5-20)16-28-25-13-11-22(29-30-25)19-9-6-17(7-10-19)14-21(27)26(31)32/h6-13,15,20-21H,2-5,14,16,27H2,1H3,(H,28,30)(H,31,32)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid has a molecular weight of 462.55 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyridazin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 24894987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).