2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene

C26H32N4O4 — CID 174614657

IUPAC2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene
SMILESCNc1cnc(-c2ccc(CC(N)C(=O)O)cc2)cn1.COc1ccccc1OC1CCCC1
InChIInChI=1S/C14H16N4O2.C12H16O2/c1-16-13-8-17-12(7-18-13)10-4-2-9(3-5-10)6-11(15)14(19)20;1-13-11-8-4-5-9-12(11)14-10-6-2-3-7-10/h2-5,7-8,11H,6,15H2,1H3,(H,16,18)(H,19,20);4-5,8-10H,2-3,6-7H2,1H3
InChIKeyCVOZBXGUPWISTN-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.16
Rot. Bonds8

About 2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene

2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene (PubChem CID 174614657) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene.

Molecular Properties

Compound Name2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene
PubChem CID174614657
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene
SMILESCNc1cnc(-c2ccc(CC(N)C(=O)O)cc2)cn1.COc1ccccc1OC1CCCC1
InChIInChI=1S/C14H16N4O2.C12H16O2/c1-16-13-8-17-12(7-18-13)10-4-2-9(3-5-10)6-11(15)14(19)20;1-13-11-8-4-5-9-12(11)14-10-6-2-3-7-10/h2-5,7-8,11H,6,15H2,1H3,(H,16,18)(H,19,20);4-5,8-10H,2-3,6-7H2,1H3
InChIKeyCVOZBXGUPWISTN-UHFFFAOYSA-N
XLogP4.16
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid
CID 66649503
(2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid
CID 174614650
2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid
CID 66823785
2-amino-3-(4-cyclopentyloxy-3-ethoxyphenyl)propanoic acid
CID 170879775
(2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
CID 57487010
3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid
CID 66915658
2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 120512153
2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
CID 174555963
2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117421344
cyclobutyl (2R)-2-amino-3-phenylpropanoate
CID 104902268
(2S)-2-amino-3-[4-(4-methoxy-2-pyridinyl)phenyl]propanoic acid
CID 172529534
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene?
The IUPAC name of 2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene (CID 174614657) is 2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene.
What is the SMILES notation for 2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene?
The canonical SMILES for 2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene is CNc1cnc(-c2ccc(CC(N)C(=O)O)cc2)cn1.COc1ccccc1OC1CCCC1.
What is the InChIKey of 2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene?
The InChIKey is CVOZBXGUPWISTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2.C12H16O2/c1-16-13-8-17-12(7-18-13)10-4-2-9(3-5-10)6-11(15)14(19)20;1-13-11-8-4-5-9-12(11)14-10-6-2-3-7-10/h2-5,7-8,11H,6,15H2,1H3,(H,16,18)(H,19,20);4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of 2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene?
2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene has a molecular weight of 464.57 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[5-(methylamino)pyrazin-2-yl]phenyl]propanoic acid;1-cyclopentyloxy-2-methoxybenzene is sourced from PubChem (CID 174614657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).